#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/35/7023568.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_7023568
loop_
_publ_author_name
'Guo, Beibei'
'Li, Li'
'Wang, Yang'
'Zhu, Yanyan'
'Li, Gang'
_publ_section_title
;
 Construction of a series of coordination polymers from three
 imidazole-based multi-carboxylate ligands.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14268
_journal_page_last               14280
_journal_paper_doi               10.1039/c3dt51486b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C12 H6 N2 O6 Sr'
_chemical_formula_sum            'C12 H6 N2 O6 Sr'
_chemical_formula_weight         361.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.6560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.3052(4)
_cell_length_b                   19.6847(19)
_cell_length_c                   13.8025(13)
_cell_measurement_reflns_used    2383
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.54
_cell_volume                     1169.23(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7147
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    4.644
_exptl_absorpt_correction_T_max  0.4723
_exptl_absorpt_correction_T_min  0.4421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0348P)²+0.0162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                2181
_reflns_number_total             2688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51486b.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7023568
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sr1 Sr 1.07415(6) 0.608800(13) 1.022806(18) 0.02066(10) Uani 1 1 d .
N1 N 0.9549(5) 0.67543(11) 0.83860(15) 0.0206(5) Uani 1 1 d .
N2 N 0.9053(6) 0.72218(12) 0.69298(17) 0.0232(5) Uani 1 1 d .
C4 C 0.6264(7) 0.61316(14) 0.7134(2) 0.0217(6) Uani 1 1 d .
C2 C 1.1242(6) 0.73470(14) 0.8356(2) 0.0207(6) Uani 1 1 d .
C9 C 0.5653(6) 0.55522(14) 0.76798(19) 0.0192(6) Uani 1 1 d .
C10 C 0.6701(7) 0.54586(14) 0.87246(19) 0.0204(6) Uani 1 1 d .
C1 C 1.0939(7) 0.76411(14) 0.7450(2) 0.0226(6) Uani 1 1 d .
C3 C 0.8260(7) 0.66867(14) 0.74989(19) 0.0204(6) Uani 1 1 d .
C8 C 0.3941(8) 0.50257(17) 0.7266(2) 0.0304(7) Uani 1 1 d .
C5 C 0.5020(8) 0.61681(18) 0.6188(2) 0.0339(8) Uani 1 1 d .
C7 C 0.2752(9) 0.50706(19) 0.6327(2) 0.0393(8) Uani 1 1 d .
C6 C 0.3274(9) 0.5649(2) 0.5799(2) 0.0409(9) Uani 1 1 d .
O5 O 0.5454(5) 0.58120(11) 0.93661(14) 0.0262(5) Uani 1 1 d .
O4 O 1.2236(6) 0.73542(11) 1.00315(15) 0.0387(6) Uani 1 1 d .
O6 O 0.8794(5) 0.50344(10) 0.89177(14) 0.0313(5) Uani 1 1 d .
O3 O 1.4606(6) 0.81348(12) 0.91794(18) 0.0436(6) Uani 1 1 d .
H3 H 1.4602 0.8268 0.8616 0.065 Uiso 1 1 calc R
O2 O 1.1162(6) 0.84784(12) 0.62275(16) 0.0407(6) Uani 1 1 d .
O1 O 1.4533(5) 0.85386(12) 0.7472(2) 0.0478(7) Uani 1 1 d .
C12 C 1.2767(8) 0.76163(15) 0.9245(2) 0.0295(7) Uani 1 1 d .
C11 C 1.2283(7) 0.82621(15) 0.7018(2) 0.0285(7) Uani 1 1 d .
H1 H 0.859(7) 0.7293(16) 0.633(2) 0.029(9) Uiso 1 1 d .
H4 H 0.157(9) 0.4704(19) 0.607(3) 0.050(11) Uiso 1 1 d .
H5 H 0.348(8) 0.465(2) 0.766(3) 0.047(11) Uiso 1 1 d .
H2 H 0.566(9) 0.6598(19) 0.583(3) 0.049(10) Uiso 1 1 d .
H25 H 0.261(10) 0.570(2) 0.521(3) 0.069(13) 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'
Sr Sr -1.5307 3.2498 '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
O5 Sr1 O6 88.68(7) 1_655 3_767
O5 Sr1 O2 172.26(7) 1_655 4_576
O6 Sr1 O2 95.26(7) 3_767 4_576
O5 Sr1 O4 87.18(8) 1_655 .
O6 Sr1 O4 151.60(7) 3_767 .
O2 Sr1 O4 86.20(8) 4_576 .
O5 Sr1 O5 117.38(7) 1_655 .
O6 Sr1 O5 95.05(7) 3_767 .
O2 Sr1 O5 68.98(7) 4_576 .
O4 Sr1 O5 111.75(7) . .
O5 Sr1 O2 67.47(6) 1_655 4_676
O6 Sr1 O2 89.02(7) 3_767 4_676
O2 Sr1 O2 105.86(7) 4_576 4_676
O4 Sr1 O2 63.50(7) . 4_676
O5 Sr1 O2 173.66(6) . 4_676
O5 Sr1 O6 76.31(7) 1_655 .
O6 Sr1 O6 71.14(7) 3_767 .
O2 Sr1 O6 111.27(7) 4_576 .
O4 Sr1 O6 134.45(6) . .
O5 Sr1 O6 47.26(6) . .
O2 Sr1 O6 139.00(6) 4_676 .
O5 Sr1 N1 78.56(7) 1_655 .
O6 Sr1 N1 145.24(6) 3_767 .
O2 Sr1 N1 101.57(7) 4_576 .
O4 Sr1 N1 60.67(6) . .
O5 Sr1 N1 63.96(6) . .
O2 Sr1 N1 114.68(7) 4_676 .
O6 Sr1 N1 74.45(6) . .
O5 Sr1 C11 151.58(8) 1_655 4_576
O6 Sr1 C11 91.25(7) 3_767 4_576
O2 Sr1 C11 22.08(8) 4_576 4_576
O4 Sr1 C11 79.52(7) . 4_576
O5 Sr1 C11 90.93(7) . 4_576
O2 Sr1 C11 84.11(8) 4_676 4_576
O6 Sr1 C11 130.21(7) . 4_576
N1 Sr1 C11 115.09(7) . 4_576
O5 Sr1 O1 132.43(6) 1_655 4_576
O6 Sr1 O1 76.32(6) 3_767 4_576
O2 Sr1 O1 42.99(7) 4_576 4_576
O4 Sr1 O1 85.93(7) . 4_576
O5 Sr1 O1 108.83(6) . 4_576
O2 Sr1 O1 67.40(6) 4_676 4_576
O6 Sr1 O1 135.76(6) . 4_576
N1 Sr1 O1 135.06(6) . 4_576
C11 Sr1 O1 22.61(7) 4_576 4_576
O5 Sr1 Sr1 147.64(5) 1_655 1_455
O6 Sr1 Sr1 93.79(5) 3_767 1_455
O2 Sr1 Sr1 38.88(6) 4_576 1_455
O4 Sr1 Sr1 104.56(6) . 1_455
O5 Sr1 Sr1 30.25(4) . 1_455
O2 Sr1 Sr1 144.74(4) 4_676 1_455
O6 Sr1 Sr1 74.05(4) . 1_455
N1 Sr1 Sr1 81.25(5) . 1_455
C11 Sr1 Sr1 60.71(6) 4_576 1_455
O1 Sr1 Sr1 79.15(4) 4_576 1_455
O5 Sr1 Sr1 32.36(5) 1_655 1_655
O6 Sr1 Sr1 86.21(5) 3_767 1_655
O2 Sr1 Sr1 141.12(6) 4_576 1_655
O4 Sr1 Sr1 75.44(6) . 1_655
O5 Sr1 Sr1 149.75(4) . 1_655
O2 Sr1 Sr1 35.26(4) 4_676 1_655
O6 Sr1 Sr1 105.95(4) . 1_655
N1 Sr1 Sr1 98.75(5) . 1_655
C11 Sr1 Sr1 119.29(6) 4_576 1_655
O1 Sr1 Sr1 100.85(4) 4_576 1_655
Sr1 Sr1 Sr1 180.0 1_455 1_655
C3 N1 C2 105.2(2) . .
C3 N1 Sr1 144.93(18) . .
C2 N1 Sr1 109.28(16) . .
C1 N2 C3 108.8(2) . .
C1 N2 H1 122(2) . .
C3 N2 H1 129(2) . .
C9 C4 C5 118.2(3) . .
C9 C4 C3 122.7(2) . .
C5 C4 C3 119.1(3) . .
N1 C2 C1 110.3(2) . .
N1 C2 C12 120.2(2) . .
C1 C2 C12 129.2(3) . .
C8 C9 C4 119.7(3) . .
C8 C9 C10 116.3(2) . .
C4 C9 C10 124.0(2) . .
O6 C10 O5 122.6(3) . .
O6 C10 C9 118.6(2) . .
O5 C10 C9 118.9(3) . .
N2 C1 C2 105.4(2) . .
N2 C1 C11 121.7(3) . .
C2 C1 C11 132.9(3) . .
N1 C3 N2 110.3(2) . .
N1 C3 C4 127.7(2) . .
N2 C3 C4 122.1(2) . .
C7 C8 C9 121.1(3) . .
C7 C8 H5 121(2) . .
C9 C8 H5 118(2) . .
C6 C5 C4 121.3(3) . .
C6 C5 H2 126(2) . .
C4 C5 H2 113(2) . .
C6 C7 C8 119.3(3) . .
C6 C7 H4 122(2) . .
C8 C7 H4 119(2) . .
C5 C6 C7 120.4(3) . .
C5 C6 H25 116(3) . .
C7 C6 H25 123(3) . .
C10 O5 Sr1 147.46(19) . 1_455
C10 O5 Sr1 92.97(17) . .
Sr1 O5 Sr1 117.38(7) 1_455 .
C12 O4 Sr1 123.34(19) . .
C10 O6 Sr1 137.28(19) . 3_767
C10 O6 Sr1 81.20(16) . .
Sr1 O6 Sr1 108.86(7) 3_767 .
C12 O3 H3 109.5 . .
C11 O2 Sr1 107.2(2) . 4_675
C11 O2 Sr1 145.4(2) . 4_575
Sr1 O2 Sr1 105.86(7) 4_675 4_575
C11 O1 Sr1 76.45(19) . 4_675
O4 C12 O3 121.5(3) . .
O4 C12 C2 119.6(3) . .
O3 C12 C2 118.9(3) . .
O2 C11 O1 123.8(3) . .
O2 C11 C1 118.9(3) . .
O1 C11 C1 117.3(3) . .
O2 C11 Sr1 50.69(16) . 4_675
O1 C11 Sr1 80.94(19) . 4_675
C1 C11 Sr1 146.9(2) . 4_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O5 2.443(2) 1_655
Sr1 O6 2.510(2) 3_767
Sr1 O2 2.584(2) 4_576
Sr1 O4 2.590(2) .
Sr1 O5 2.595(2) .
Sr1 O2 2.809(3) 4_676
Sr1 O6 2.861(2) .
Sr1 N1 2.894(2) .
Sr1 C11 3.189(3) 4_576
Sr1 O1 3.240(3) 4_576
Sr1 Sr1 4.3052(4) 1_455
Sr1 Sr1 4.3052(4) 1_655
N1 C3 1.336(3) .
N1 C2 1.377(3) .
N2 C1 1.350(4) .
N2 C3 1.363(3) .
N2 H1 0.86(3) .
C4 C9 1.396(4) .
C4 C5 1.399(4) .
C4 C3 1.470(4) .
C2 C1 1.380(4) .
C2 C12 1.474(4) .
C9 C8 1.385(4) .
C9 C10 1.510(4) .
C10 O6 1.251(3) .
C10 O5 1.258(3) .
C1 C11 1.485(4) .
C8 C7 1.382(4) .
C8 H5 0.95(4) .
C5 C6 1.369(5) .
C5 H2 1.02(4) .
C7 C6 1.374(5) .
C7 H4 0.95(4) .
C6 H25 0.87(4) .
O5 Sr1 2.443(2) 1_455
O4 C12 1.229(4) .
O6 Sr1 2.510(2) 3_767
O3 C12 1.297(4) .
O3 H3 0.8200 .
O2 C11 1.255(4) .
O2 Sr1 2.584(2) 4_675
O2 Sr1 2.809(3) 4_575
O1 C11 1.261(4) .
O1 Sr1 3.240(3) 4_675
C11 Sr1 3.189(3) 4_675
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139160646
