#------------------------------------------------------------------------------
#$Date: 2021-01-01 05:11:27 +0100 (vie 01 de ene de 2021) $
#$Revision: 260337 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/20/7242004.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7242004
loop_
_publ_author_name
'Liu, Dongmei'
'Dong, Gaoyun'
'Wang, Xiong'
'Nie, Fengmei'
'Li, Xia'
_publ_section_title
;
 A luminescent Eu coordination polymer with near-visible excitation for
 sensing and its homologues constructed from 1,4-benzenedicarboxylate and
 1H-imidazo[4,5-f][1,10]-phenanthroline
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              7877
_journal_page_last               7887
_journal_paper_doi               10.1039/D0CE01256D
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C25 H16 N4 O7 Sm, H2 O'
_chemical_formula_sum            'C25 H18 N4 O8 Sm'
_chemical_formula_weight         652.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1k9m3l
_audit_creation_date             2020-01-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-02-23 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                97.2580(10)
_cell_angle_beta                 98.1960(10)
_cell_angle_gamma                117.9320(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5366(4)
_cell_length_b                   10.7815(4)
_cell_length_c                   12.2029(5)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.239
_cell_measurement_theta_min      3.136
_cell_volume                     1182.32(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23170
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.078
_exptl_absorpt_coefficient_mu    2.544
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0761 before and 0.0516 after correction.
The Ratio of minimum to maximum transmission is 0.8469.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.186
_refine_diff_density_max         1.488
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0350P)²+0.7950P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4152
_reflns_number_total             4837
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01256d2.cif
_cod_data_source_block           ww
_cod_database_code               7242004
_shelxl_version_number           2013-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.649
_shelx_estimated_absorpt_t_min   0.633
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O8(H8A,H8B)
2.b Rotating group:
 O5(H5A)
2.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C1(H1), C20(H20), C21(H21), C17(H17), C3(H3), C2(H2), C24(H24),
 C25(H25), C13(H13), C16(H16), C10(H10), C11(H11), C12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.83475(2) 0.41544(2) 0.33770(2) 0.02041(8) Uani 1 1 d . . . . .
O3 O 0.0774(3) -0.3916(3) 0.3712(3) 0.0341(7) Uani 1 1 d . . . . .
O1 O 0.6603(3) 0.2019(3) 0.2052(2) 0.0299(7) Uani 1 1 d . . . . .
O4 O 0.2686(3) -0.2999(3) 0.5171(3) 0.0327(7) Uani 1 1 d . . . . .
O6 O 0.8628(3) 0.6144(3) 0.4666(3) 0.0359(7) Uani 1 1 d . . . . .
O7 O 1.0522(4) 0.7263(3) 0.6168(3) 0.0384(8) Uani 1 1 d . . . . .
O5 O 0.9526(4) 0.3922(4) 0.1770(3) 0.0346(8) Uani 1 1 d . . . . .
H5A H 1.0455 0.4521 0.1964 0.052 Uiso 1 1 d GR . . . .
O2 O 0.4472(3) 0.1252(4) 0.0834(3) 0.0463(9) Uani 1 1 d . . . . .
N1 N 0.7667(4) 0.5506(4) 0.1972(3) 0.0247(8) Uani 1 1 d . . . . .
N2 N 0.5761(4) 0.4044(4) 0.3228(3) 0.0291(8) Uani 1 1 d . . . . .
N4 N 0.4058(4) 0.6973(4) 0.0540(3) 0.0293(8) Uani 1 1 d . . . . .
H4 H 0.4426 0.7522 0.0084 0.035 Uiso 1 1 calc R . . . .
C19 C 0.2071(4) -0.3002(4) 0.4224(4) 0.0235(9) Uani 1 1 d . . . . .
C22 C 0.9645(5) 0.7255(5) 0.5353(4) 0.0291(10) Uani 1 1 d . . . . .
N3 N 0.2456(4) 0.5699(4) 0.1525(3) 0.0304(8) Uani 1 1 d . . . . .
C6 C 0.5370(4) 0.4778(4) 0.2555(3) 0.0224(9) Uani 1 1 d . . . . .
C5 C 0.6398(4) 0.5576(4) 0.1893(3) 0.0212(9) Uani 1 1 d . . . . .
C4 C 0.6086(4) 0.6397(4) 0.1200(3) 0.0228(9) Uani 1 1 d . . . . .
C1 C 0.8607(5) 0.6242(5) 0.1371(4) 0.0305(10) Uani 1 1 d . . . . .
H1 H 0.9467 0.6188 0.1414 0.037 Uiso 1 1 calc R . . . .
C18 C 0.2921(4) -0.1825(4) 0.3647(3) 0.0236(9) Uani 1 1 d . . . . .
C23 C 0.9829(4) 0.8690(4) 0.5187(4) 0.0240(9) Uani 1 1 d . . . . .
C15 C 0.4420(4) 0.0194(4) 0.2424(4) 0.0260(9) Uani 1 1 d . . . . .
C20 C 0.4424(5) -0.1272(4) 0.3742(4) 0.0294(10) Uani 1 1 d . . . . .
H20 H 0.4934 -0.1584 0.4214 0.035 Uiso 1 1 calc R . . . .
C14 C 0.5200(5) 0.1233(4) 0.1719(4) 0.0288(10) Uani 1 1 d . . . . .
C9 C 0.4695(4) 0.6350(4) 0.1163(3) 0.0238(9) Uani 1 1 d . . . . .
C21 C 0.5166(4) -0.0263(4) 0.3143(4) 0.0281(10) Uani 1 1 d . . . . .
H21 H 0.6178 0.0112 0.3223 0.034 Uiso 1 1 calc R . . . .
C7 C 0.4031(4) 0.4791(4) 0.2504(4) 0.0264(9) Uani 1 1 d . . . . .
C8 C 0.3714(4) 0.5584(4) 0.1770(3) 0.0239(9) Uani 1 1 d . . . . .
C17 C 0.2181(5) -0.1306(5) 0.2973(4) 0.0323(10) Uani 1 1 d . . . . .
H17 H 0.1185 -0.1630 0.2935 0.039 Uiso 1 1 calc R . . . .
C3 C 0.7120(5) 0.7160(5) 0.0596(4) 0.0313(10) Uani 1 1 d . . . . .
H3 H 0.6949 0.7717 0.0136 0.038 Uiso 1 1 calc R . . . .
C2 C 0.8385(5) 0.7078(5) 0.0688(4) 0.0341(11) Uani 1 1 d . . . . .
H2 H 0.9088 0.7582 0.0294 0.041 Uiso 1 1 calc R . . . .
C24 C 1.0829(5) 0.9941(5) 0.5957(4) 0.0325(10) Uani 1 1 d . . . . .
H24 H 1.1397 0.9914 0.6601 0.039 Uiso 1 1 calc R . . . .
C25 C 1.0996(5) 1.1253(4) 0.5776(4) 0.0329(10) Uani 1 1 d . . . . .
H25 H 1.1667 1.2097 0.6307 0.039 Uiso 1 1 calc R . . . .
O8 O 0.1832(6) -0.0988(5) -0.0673(5) 0.0954(17) Uani 1 1 d . . . . .
H8A H 0.2111 -0.0771 -0.1276 0.143 Uiso 1 1 d G . . . .
H8B H 0.2528 -0.0333 -0.0139 0.143 Uiso 1 1 d G . . . .
C13 C 0.4841(5) 0.3333(5) 0.3839(4) 0.0397(12) Uani 1 1 d . . . . .
H13 H 0.5095 0.2815 0.4291 0.048 Uiso 1 1 calc R . . . .
C16 C 0.2929(5) -0.0312(5) 0.2364(4) 0.0333(11) Uani 1 1 d . . . . .
H16 H 0.2429 0.0023 0.1907 0.040 Uiso 1 1 calc R . . . .
C10 C 0.2729(5) 0.6542(5) 0.0796(4) 0.0324(10) Uani 1 1 d . . . . .
H10 H 0.2067 0.6816 0.0484 0.039 Uiso 1 1 calc R . . . .
C11 C 0.3110(5) 0.4038(5) 0.3174(4) 0.0423(13) Uani 1 1 d . . . . .
H11 H 0.2223 0.4031 0.3163 0.051 Uiso 1 1 calc R . . . .
C12 C 0.3510(6) 0.3313(6) 0.3845(5) 0.0505(15) Uani 1 1 d . . . . .
H12 H 0.2907 0.2810 0.4302 0.061 Uiso 1 1 calc R . . . .
H5B H 0.929(5) 0.325(5) 0.144(4) 0.021(15) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Sm1 O1 141.93(10) 1_665 . ?
O3 Sm1 O4 123.24(11) 1_665 2_656 ?
O3 Sm1 O6 70.14(10) 1_665 . ?
O3 Sm1 O7 85.71(11) 1_665 2_766 ?
O3 Sm1 O5 69.05(11) 1_665 . ?
O3 Sm1 N1 85.40(10) 1_665 . ?
O3 Sm1 N2 132.49(10) 1_665 . ?
O1 Sm1 O4 87.63(10) . 2_656 ?
O1 Sm1 O6 143.72(11) . . ?
O1 Sm1 O7 83.19(11) . 2_766 ?
O1 Sm1 O5 72.89(11) . . ?
O1 Sm1 N1 86.28(10) . . ?
O1 Sm1 N2 73.41(11) . . ?
O4 Sm1 O7 72.61(11) 2_656 2_766 ?
O4 Sm1 O5 142.89(11) 2_656 . ?
O4 Sm1 N1 135.10(10) 2_656 . ?
O4 Sm1 N2 73.49(10) 2_656 . ?
O6 Sm1 O4 79.85(10) . 2_656 ?
O6 Sm1 O7 123.96(12) . 2_766 ?
O6 Sm1 O5 133.43(11) . . ?
O6 Sm1 N1 79.31(11) . . ?
O6 Sm1 N2 70.40(11) . . ?
O7 Sm1 O5 73.92(11) 2_766 . ?
O7 Sm1 N1 149.89(11) 2_766 . ?
O7 Sm1 N2 139.22(10) 2_766 . ?
O5 Sm1 N1 76.03(11) . . ?
O5 Sm1 N2 127.05(11) . . ?
N1 Sm1 N2 62.15(10) . . ?
C19 O3 Sm1 159.8(3) . 1_445 ?
C14 O1 Sm1 138.7(3) . . ?
C19 O4 Sm1 130.2(3) . 2_656 ?
C22 O6 Sm1 138.5(3) . . ?
C22 O7 Sm1 138.1(3) . 2_766 ?
Sm1 O5 H5A 109.8 . . ?
Sm1 O5 H5B 119(4) . . ?
H5A O5 H5B 118.5 . . ?
C5 N1 Sm1 121.6(2) . . ?
C1 N1 Sm1 120.6(3) . . ?
C1 N1 C5 117.7(3) . . ?
C6 N2 Sm1 120.8(2) . . ?
C13 N2 Sm1 121.4(3) . . ?
C13 N2 C6 117.7(3) . . ?
C9 N4 H4 127.3 . . ?
C10 N4 H4 127.3 . . ?
C10 N4 C9 105.4(3) . . ?
O3 C19 C18 117.0(4) . . ?
O4 C19 O3 124.6(4) . . ?
O4 C19 C18 118.3(4) . . ?
O6 C22 C23 117.6(4) . . ?
O7 C22 O6 124.9(4) . . ?
O7 C22 C23 117.5(4) . . ?
C10 N3 C8 103.9(3) . . ?
N2 C6 C5 117.5(3) . . ?
N2 C6 C7 121.8(4) . . ?
C7 C6 C5 120.7(3) . . ?
N1 C5 C6 117.8(3) . . ?
N1 C5 C4 121.5(3) . . ?
C4 C5 C6 120.7(3) . . ?
C5 C4 C9 116.2(3) . . ?
C3 C4 C5 118.4(4) . . ?
C3 C4 C9 125.3(4) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 124.0(4) . . ?
C2 C1 H1 118.0 . . ?
C20 C18 C19 121.3(4) . . ?
C20 C18 C17 119.2(4) . . ?
C17 C18 C19 119.4(3) . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 C25 119.4(4) . 2_776 ?
C25 C23 C22 119.5(4) 2_776 . ?
C21 C15 C14 121.0(4) . . ?
C21 C15 C16 119.1(4) . . ?
C16 C15 C14 119.9(4) . . ?
C18 C20 H20 119.8 . . ?
C21 C20 C18 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
O1 C14 C15 117.3(4) . . ?
O2 C14 O1 123.6(4) . . ?
O2 C14 C15 119.0(4) . . ?
N4 C9 C4 129.9(4) . . ?
C8 C9 N4 106.8(3) . . ?
C8 C9 C4 123.3(4) . . ?
C15 C21 H21 119.8 . . ?
C20 C21 C15 120.5(4) . . ?
C20 C21 H21 119.8 . . ?
C6 C7 C8 117.7(4) . . ?
C11 C7 C6 118.2(4) . . ?
C11 C7 C8 124.1(4) . . ?
N3 C8 C7 128.8(4) . . ?
C9 C8 N3 109.9(3) . . ?
C9 C8 C7 121.3(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.8(4) . . ?
C16 C17 H17 120.1 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3 120.4 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C25 C24 120.5(4) 2_776 . ?
C23 C25 H25 119.7 2_776 . ?
C24 C25 H25 119.7 . . ?
H8A O8 H8B 104.4 . . ?
N2 C13 H13 118.1 . . ?
N2 C13 C12 123.7(4) . . ?
C12 C13 H13 118.1 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
N4 C10 H10 123.0 . . ?
N3 C10 N4 114.0(4) . . ?
N3 C10 H10 123.0 . . ?
C7 C11 H11 120.2 . . ?
C12 C11 C7 119.7(4) . . ?
C12 C11 H11 120.2 . . ?
C13 C12 H12 120.5 . . ?
C11 C12 C13 118.9(4) . . ?
C11 C12 H12 120.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O3 2.353(3) 1_665 ?
Sm1 O1 2.354(3) . ?
Sm1 O4 2.391(3) 2_656 ?
Sm1 O6 2.363(3) . ?
Sm1 O7 2.407(3) 2_766 ?
Sm1 O5 2.512(3) . ?
Sm1 N1 2.615(3) . ?
Sm1 N2 2.651(3) . ?
O3 Sm1 2.353(3) 1_445 ?
O3 C19 1.252(5) . ?
O1 C14 1.280(5) . ?
O4 Sm1 2.391(3) 2_656 ?
O4 C19 1.241(5) . ?
O6 C22 1.255(5) . ?
O7 Sm1 2.407(3) 2_766 ?
O7 C22 1.253(5) . ?
O5 H5A 0.8574 . ?
O5 H5B 0.69(4) . ?
O2 C14 1.241(5) . ?
N1 C5 1.365(5) . ?
N1 C1 1.329(5) . ?
N2 C6 1.357(5) . ?
N2 C13 1.318(5) . ?
N4 H4 0.8600 . ?
N4 C9 1.373(5) . ?
N4 C10 1.350(6) . ?
C19 C18 1.500(5) . ?
C22 C23 1.511(5) . ?
N3 C8 1.383(5) . ?
N3 C10 1.317(5) . ?
C6 C5 1.455(5) . ?
C6 C7 1.410(6) . ?
C5 C4 1.410(5) . ?
C4 C9 1.438(6) . ?
C4 C3 1.397(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(6) . ?
C18 C20 1.386(6) . ?
C18 C17 1.392(6) . ?
C23 C24 1.371(6) . ?
C23 C25 1.385(6) 2_776 ?
C15 C14 1.501(6) . ?
C15 C21 1.381(6) . ?
C15 C16 1.387(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(6) . ?
C9 C8 1.368(6) . ?
C21 H21 0.9300 . ?
C7 C8 1.421(6) . ?
C7 C11 1.388(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.378(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.367(6) . ?
C2 H2 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.391(6) . ?
C25 C23 1.385(6) 2_776 ?
C25 H25 0.9300 . ?
O8 H8A 0.8501 . ?
O8 H8B 0.8504 . ?
C13 H13 0.9300 . ?
C13 C12 1.394(6) . ?
C16 H16 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.352(6) . ?
C12 H12 0.9300 . ?
