#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:04:49 +0100 (vie 08 de nov de 2019) $
#$Revision: 224962 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/86/7058686.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_7058686
loop_
_publ_author_name
'Fan, Liming'
'Liu, Zhangjie'
'Zhang, Yujuan'
'Wang, Feng'
'Zhao, Dongsheng'
'Yang, Jiandong'
'Zhang, Xiutang'
_publ_section_title
;
 Luminescence sensing, electrochemical, and magenetic properties of 2D
 coordination polymers based on the mixed ligands
 p-terphenyl-2,2′′,5′′,5′′′-tetracarboxylate
 acid and 1,10-phenanthroline
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13349
_journal_paper_doi               10.1039/C9NJ03530C
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C34 H20 Mn N2 O8'
_chemical_formula_sum            'C34 H20 Mn N2 O8'
_chemical_formula_weight         639.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-24 deposited with the CCDC.    2019-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.646(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.166(4)
_cell_length_b                   17.6501(10)
_cell_length_c                   14.104(7)
_cell_measurement_reflns_used    1977
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.0070
_cell_measurement_theta_min      3.6780
_cell_volume                     2752.7(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11939
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.967
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.332
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3131
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0866P)²+6.4520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2182
_reflns_number_total             3131
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj03530c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7058686--7058689.cif.'
_cod_database_code               7058686
_shelx_shelxl_version_number     2018/3
_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_min   0.829
_shelx_estimated_absorpt_t_max   0.900
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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_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
Mn1 Mn 0.250000 0.69313(4) 0.500000 0.0263(3) Uani 1 2 d S T P . .
O3 O 0.4290(2) 0.70605(14) 0.6146(2) 0.0349(7) Uani 1 1 d . . . . .
O4 O 0.4478(2) 0.83138(16) 0.6361(3) 0.0487(8) Uani 1 1 d . . . . .
O2 O 1.1814(3) 0.75981(16) 0.6018(2) 0.0426(7) Uani 1 1 d . . . . .
O1 O 1.2453(3) 0.87830(16) 0.6118(3) 0.0454(8) Uani 1 1 d D . . . .
C6 C 0.8924(3) 0.83899(18) 0.6601(3) 0.0223(7) Uani 1 1 d D . . . .
N1 N 0.195(2) 0.5882(7) 0.5641(15) 0.039(2) Uani 0.5 1 d G U P A -1
C22 C 0.2247(19) 0.5206(9) 0.5301(14) 0.040(2) Uani 0.5 1 d G U P A -1
C18 C 0.1933(13) 0.4519(7) 0.5600(12) 0.047(2) Uani 0.5 1 d G U P A -1
C19 C 0.1320(9) 0.4508(6) 0.6241(10) 0.050(3) Uani 0.5 1 d G U P A -1
H19 H 0.111004 0.404763 0.644117 0.060 Uiso 0.5 1 calc R U P A -1
C20 C 0.1023(11) 0.5184(7) 0.6581(9) 0.052(3) Uani 0.5 1 d G U P A -1
H20 H 0.061295 0.517640 0.700971 0.062 Uiso 0.5 1 calc R U P A -1
C21 C 0.1337(17) 0.5871(6) 0.6282(12) 0.047(3) Uani 0.5 1 d G U P A -1
H21 H 0.113793 0.632376 0.650955 0.056 Uiso 0.5 1 calc R U P A -1
C9 C 0.6936(3) 0.7989(2) 0.6683(3) 0.0260(8) Uani 1 1 d . . . . .
H9 H 0.654813 0.832049 0.613034 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6241(3) 0.75781(19) 0.7066(3) 0.0258(8) Uani 1 1 d . . . . .
C11 C 0.4890(3) 0.7659(2) 0.6491(3) 0.0283(8) Uani 1 1 d . . . . .
C8 C 0.8199(3) 0.79286(19) 0.7092(3) 0.0250(7) Uani 1 1 d D . . . .
C2 C 1.0596(3) 0.8586(2) 0.6214(3) 0.0317(8) Uani 1 1 d . . . . .
C1 C 1.1673(3) 0.8276(2) 0.6108(3) 0.0311(8) Uani 1 1 d . . . . .
C7 C 0.9867(4) 0.8117(2) 0.6515(3) 0.0317(8) Uani 1 1 d . . . . .
H7 H 1.006215 0.760782 0.665387 0.038 Uiso 1 1 calc R U . . .
C5 C 0.8568(4) 0.9152(2) 0.6380(3) 0.0381(9) Uani 1 1 d . . . . .
H5 H 0.787974 0.933182 0.643742 0.046 Uiso 1 1 calc R U . . .
C3 C 1.0307(4) 0.9351(2) 0.6020(3) 0.0409(10) Uani 1 1 d . . . . .
H3 H 1.080423 0.967484 0.585374 0.049 Uiso 1 1 calc R U . . .
C4 C 0.9263(4) 0.9625(2) 0.6078(4) 0.0456(11) Uani 1 1 d . . . . .
H4 H 0.903561 1.012764 0.591311 0.055 Uiso 1 1 calc R U . . .
C17 C 0.2404(12) 0.3816(7) 0.5332(11) 0.053(3) Uani 0.5 1 d . U P A -1
H17 H 0.224754 0.334804 0.555436 0.063 Uiso 0.5 1 calc R U P A -1
C16 C 0.3056(10) 0.3856(7) 0.4767(12) 0.052(3) Uani 0.5 1 d . U P A -1
H16 H 0.335549 0.340623 0.462374 0.063 Uiso 0.5 1 calc R U P A -1
N2 N 0.312(2) 0.5917(8) 0.4379(15) 0.038(2) Uani 0.5 1 d . U P A -1
C12 C 0.3767(18) 0.5947(8) 0.3859(13) 0.045(3) Uani 0.5 1 d . U P A -1
H12 H 0.392058 0.641994 0.365053 0.054 Uiso 0.5 1 calc R U P A -1
C13 C 0.4265(12) 0.5299(8) 0.3581(10) 0.049(2) Uani 0.5 1 d . U P A -1
H13 H 0.474739 0.535765 0.321967 0.058 Uiso 0.5 1 calc R U P A -1
C14 C 0.4047(11) 0.4631(7) 0.3829(10) 0.047(2) Uani 0.5 1 d . U P A -1
H14 H 0.437285 0.420844 0.364581 0.056 Uiso 0.5 1 calc R U P A -1
C15 C 0.3319(15) 0.4538(9) 0.4374(14) 0.049(2) Uani 0.5 1 d . U P A -1
C23 C 0.290(2) 0.5235(10) 0.4647(15) 0.040(2) Uani 0.5 1 d . U P A -1
H1 H 1.309(3) 0.855(2) 0.614(4) 0.059 Uiso 1 1 d D U . . .
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'
Mn Mn 0.3368 0.7283 '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'
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
O3 Mn1 O3 167.62(14) . 2_556
O3 Mn1 N2 88.7(6) . .
O3 Mn1 N2 101.2(6) 2_556 .
O3 Mn1 O2 89.63(11) . 1_455
O3 Mn1 O2 83.95(11) 2_556 1_455
N2 Mn1 O2 158.2(5) . 1_455
O3 Mn1 O2 83.95(11) . 2_656
O3 Mn1 O2 89.63(11) 2_556 2_656
N2 Mn1 O2 83.9(5) . 2_656
O2 Mn1 O2 117.49(15) 1_455 2_656
O3 Mn1 N1 99.4(6) . .
O3 Mn1 N1 90.7(6) 2_556 .
N2 Mn1 N1 73.2(2) . .
O2 Mn1 N1 85.6(5) 1_455 .
O2 Mn1 N1 156.8(5) 2_656 .
C11 O3 Mn1 129.2(2) . .
C1 O2 Mn1 132.6(3) . 1_655
C1 O1 H1 108(3) . .
C7 C6 C5 122.5(3) . .
C7 C6 C8 122.3(3) . .
C5 C6 C8 114.8(3) . .
C22 N1 C21 120.0 . .
C22 N1 Mn1 113.5(8) . .
C21 N1 Mn1 126.5(8) . .
C18 C22 N1 120.0 . .
C18 C22 C23 121.2(17) . .
N1 C22 C23 118.8(17) . .
C22 C18 C19 120.0 . .
C22 C18 C17 118.0(10) . .
C19 C18 C17 121.6(10) . .
C18 C19 C20 120.0 . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C21 C20 C19 120.0 . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 N1 120.0 . .
C20 C21 H21 120.0 . .
N1 C21 H21 120.0 . .
C10 C9 C8 122.8(3) . .
C10 C9 H9 118.6 . .
C8 C9 H9 118.6 . .
C9 C10 C8 120.1(3) . 7_666
C9 C10 C11 116.6(3) . .
C8 C10 C11 123.2(3) 7_666 .
O4 C11 O3 126.1(3) . .
O4 C11 C10 116.7(3) . .
O3 C11 C10 117.1(3) . .
C9 C8 C10 117.1(3) . 7_666
C9 C8 C6 120.2(3) . .
C10 C8 C6 122.7(3) 7_666 .
C3 C2 C7 119.5(4) . .
C3 C2 C1 119.9(4) . .
C7 C2 C1 120.6(3) . .
O2 C1 O1 122.9(4) . .
O2 C1 C2 122.6(4) . .
O1 C1 C2 114.6(3) . .
C6 C7 C2 120.4(3) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
C4 C5 C6 118.4(4) . .
C4 C5 H5 120.8 . .
C6 C5 H5 120.8 . .
C4 C3 C2 119.1(4) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C5 C4 C3 120.1(4) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C16 C17 C18 119.7(14) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C17 C16 C15 124.3(15) . .
C17 C16 H16 117.8 . .
C15 C16 H16 117.8 . .
C12 N2 C23 116.5(8) . .
C12 N2 Mn1 125.1(11) . .
C23 N2 Mn1 118.1(10) . .
N2 C12 C13 123.9(10) . .
N2 C12 H12 118.0 . .
C13 C12 H12 118.0 . .
C14 C13 C12 120.1(11) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 120.2(10) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C14 C15 C16 127.6(12) . .
C14 C15 C23 114.7(10) . .
C16 C15 C23 117.3(13) . .
N2 C23 C15 124.5(10) . .
N2 C23 C22 116.3(18) . .
C15 C23 C22 119.1(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.114(3) .
Mn1 O3 2.114(3) 2_556
Mn1 N2 2.258(12) .
Mn1 O2 2.268(3) 1_455
Mn1 O2 2.268(3) 2_656
Mn1 N1 2.280(11) .
O3 C11 1.261(4) .
O4 C11 1.243(4) .
O2 C1 1.223(5) .
O1 C1 1.300(5) .
O1 H1 0.861(10) .
C6 C7 1.296(5) .
C6 C5 1.408(5) .
C6 C8 1.558(4) .
N1 C22 1.3900 .
N1 C21 1.3900 .
C22 C18 1.3900 .
C22 C23 1.451(11) .
C18 C19 1.3900 .
C18 C17 1.481(16) .
C19 C20 1.3900 .
C19 H19 0.9300 .
C20 C21 1.3900 .
C20 H20 0.9300 .
C21 H21 0.9300 .
C9 C10 1.383(5) .
C9 C8 1.403(5) .
C9 H9 0.9300 .
C10 C8 1.414(5) 7_666
C10 C11 1.506(5) .
C2 C3 1.394(5) .
C2 C7 1.402(5) .
C2 C1 1.484(5) .
C7 H7 0.9300 .
C5 C4 1.376(6) .
C5 H5 0.9300 .
C3 C4 1.393(6) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C17 C16 1.340(15) .
C17 H17 0.9300 .
C16 C15 1.42(2) .
C16 H16 0.9300 .
N2 C12 1.279(13) .
N2 C23 1.322(11) .
C12 C13 1.423(13) .
C12 H12 0.9300 .
C13 C14 1.288(15) .
C13 H13 0.9300 .
C14 C15 1.404(17) .
C14 H14 0.9300 .
C15 C23 1.441(13) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O4 0.861(10) 1.643(17) 2.484(4) 165(5) 1_655 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C21 N1 C22 C18 0.0 . .
Mn1 N1 C22 C18 -177.9(12) . .
C21 N1 C22 C23 -179.0(7) . .
Mn1 N1 C22 C23 3.0(9) . .
N1 C22 C18 C19 0.0 . .
C23 C22 C18 C19 179.0(7) . .
N1 C22 C18 C17 -172.3(11) . .
C23 C22 C18 C17 6.7(10) . .
C22 C18 C19 C20 0.0 . .
C17 C18 C19 C20 172.0(11) . .
C18 C19 C20 C21 0.0 . .
C19 C20 C21 N1 0.0 . .
C22 N1 C21 C20 0.0 . .
Mn1 N1 C21 C20 177.6(13) . .
C8 C9 C10 C8 0.2(6) . 7_666
C8 C9 C10 C11 -175.3(3) . .
Mn1 O3 C11 O4 14.0(6) . .
Mn1 O3 C11 C10 -162.6(2) . .
C9 C10 C11 O4 -53.8(5) . .
C8 C10 C11 O4 130.9(4) 7_666 .
C9 C10 C11 O3 123.2(4) . .
C8 C10 C11 O3 -52.2(5) 7_666 .
C10 C9 C8 C10 -0.2(6) . 7_666
C10 C9 C8 C6 178.1(3) . .
C7 C6 C8 C9 -142.9(4) . .
C5 C6 C8 C9 44.7(5) . .
C7 C6 C8 C10 35.3(5) . 7_666
C5 C6 C8 C10 -137.1(4) . 7_666
Mn1 O2 C1 O1 -41.6(6) 1_655 .
Mn1 O2 C1 C2 138.5(3) 1_655 .
C3 C2 C1 O2 -161.9(4) . .
C7 C2 C1 O2 18.5(6) . .
C3 C2 C1 O1 18.2(6) . .
C7 C2 C1 O1 -161.5(4) . .
C5 C6 C7 C2 1.4(6) . .
C8 C6 C7 C2 -170.5(3) . .
C3 C2 C7 C6 0.8(6) . .
C1 C2 C7 C6 -179.6(4) . .
C7 C6 C5 C4 -1.0(6) . .
C8 C6 C5 C4 171.4(4) . .
C7 C2 C3 C4 -3.2(6) . .
C1 C2 C3 C4 177.2(4) . .
C6 C5 C4 C3 -1.5(7) . .
C2 C3 C4 C5 3.6(7) . .
C22 C18 C17 C16 -3.6(14) . .
C19 C18 C17 C16 -175.8(9) . .
C18 C17 C16 C15 -1.4(16) . .
C23 N2 C12 C13 -1.2(14) . .
Mn1 N2 C12 C13 172.4(14) . .
N2 C12 C13 C14 1.9(17) . .
C12 C13 C14 C15 0.0(16) . .
C13 C14 C15 C16 -175.4(13) . .
C13 C14 C15 C23 -2.2(15) . .
C17 C16 C15 C14 176.2(12) . .
C17 C16 C15 C23 3.2(17) . .
C12 N2 C23 C15 -1.4(14) . .
Mn1 N2 C23 C15 -175.4(14) . .
C12 N2 C23 C22 175.6(9) . .
Mn1 N2 C23 C22 1.6(13) . .
C14 C15 C23 N2 3.1(14) . .
C16 C15 C23 N2 177.0(13) . .
C14 C15 C23 C22 -173.9(9) . .
C16 C15 C23 C22 0.0(14) . .
C18 C22 C23 N2 177.8(7) . .
N1 C22 C23 N2 -3.2(9) . .
C18 C22 C23 C15 -5.0(9) . .
N1 C22 C23 C15 174.0(8) . .
