#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:05:08 +0100 (dom 17 de nov de 2019) $
#$Revision: 230039 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/55/7045532.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_7045532
loop_
_publ_author_name
'Zhang, Ming'
'Wang, Liwen'
'Zeng, Tianyu'
'Shang, Qigao'
'Zhou, Hong'
'Pan, Zhiquan'
'Cheng, Qingrong'
_publ_section_title
;
 Two pure MOF-photocatalysts readily prepared for the degradation of
 methylene blue dye under visible light.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4251
_journal_page_last               4258
_journal_paper_doi               10.1039/c8dt00156a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C12 H10 Cl0 Co N2 O4'
_chemical_formula_weight         305.15
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1ps0t9
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-06 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9778(4)
_cell_length_b                   7.9778(4)
_cell_length_c                   17.3831(15)
_cell_measurement_reflns_used    1786
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.81
_cell_volume                     1106.35(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4695
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.318
_diffrn_reflns_theta_min         2.809
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0354
_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)+(0.0312P)²+0.0775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0674
_reflns_Friedel_coverage         0.577
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                951
_reflns_number_total             1117
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00156a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7045532--7045533.cif.'
_cod_original_cell_volume        1106.35(15)
_cod_database_code               7045532
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -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
Co1 Co 0.26449(6) 0.26449(6) 0.0000 0.0080(2) Uani 1 2 d S T P
O1 O 0.3990(4) 0.1290(3) 0.08730(14) 0.0140(7) Uani 1 1 d . . .
O2 O 0.6097(3) 0.0987(3) 0.17108(14) 0.0135(7) Uani 1 1 d . . .
N1 N 0.4518(3) 0.4518(3) 0.0000 0.0099(9) Uani 1 2 d S T P
N2 N 0.0765(4) 0.0765(4) 0.0000 0.0113(10) Uani 1 2 d S T P
C1 C 0.4322(5) 0.5944(5) 0.0406(2) 0.0119(9) Uani 1 1 d . . .
H1 H 0.3334 0.6084 0.0704 0.014 Uiso 1 1 calc R U .
C2 C 0.5502(5) 0.7208(5) 0.0406(2) 0.0118(9) Uani 1 1 d . . .
H2 H 0.5304 0.8220 0.0679 0.014 Uiso 1 1 calc R U .
C3 C 0.6980(4) 0.6980(4) 0.0000 0.0132(13) Uani 1 2 d S T P
C4 C 0.8297(5) 0.8297(5) 0.0000 0.0111(12) Uani 1 2 d S T P
C5 C 0.7876(5) 0.9975(4) -0.0111(2) 0.0121(9) Uani 1 1 d . . .
H5 H 0.6742 1.0300 -0.0185 0.014 Uiso 1 1 calc R U .
C6 C 0.1148(5) -0.0862(5) 0.0112(2) 0.0121(9) Uani 1 1 d . . .
H6 H 0.2289 -0.1152 0.0195 0.015 Uiso 1 1 calc R U .
C7 C 0.5292(5) 0.1780(5) 0.12057(19) 0.0115(9) Uani 1 1 d . . .
H7 H 0.5711 0.2851 0.1064 0.014 Uiso 1 1 calc R 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
N1 Co1 N2 180.00(3) . .
N1 Co1 O2 92.70(8) . 2_544
N2 Co1 O2 87.30(8) . 2_544
N1 Co1 O2 92.70(8) . 5_455
N2 Co1 O2 87.30(8) . 5_455
O2 Co1 O2 174.60(15) 2_544 5_455
N1 Co1 O1 90.15(8) . 6
N2 Co1 O1 89.85(8) . 6
O2 Co1 O1 95.27(10) 2_544 6
O2 Co1 O1 84.72(10) 5_455 6
N1 Co1 O1 90.15(8) . .
N2 Co1 O1 89.85(8) . .
O2 Co1 O1 84.72(10) 2_544 .
O2 Co1 O1 95.27(10) 5_455 .
O1 Co1 O1 179.70(17) 6 .
C7 O1 Co1 125.7(3) . .
C7 O2 Co1 119.0(3) . 4
C1 N1 C1 118.0(5) . 6
C1 N1 Co1 121.0(2) . .
C1 N1 Co1 121.0(2) 6 .
C6 N2 C6 117.3(4) . 6
C6 N2 Co1 121.4(2) . .
C6 N2 Co1 121.4(2) 6 .
N1 C1 C2 122.5(4) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C1 C2 C3 119.0(4) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
C2 C3 C2 118.8(5) . 6
C2 C3 C4 120.6(2) . .
C2 C3 C4 120.6(2) 6 .
C5 C4 C5 118.8(5) 6 .
C5 C4 C3 120.6(2) 6 .
C5 C4 C3 120.6(2) . .
C6 C5 C4 118.5(4) 6_665 .
C6 C5 H5 120.7 6_665 .
C4 C5 H5 120.7 . .
N2 C6 C5 123.4(4) . 6_445
N2 C6 H6 118.3 . .
C5 C6 H6 118.3 6_445 .
O1 C7 O2 126.1(4) . .
O1 C7 H7 117.0 . .
O2 C7 H7 117.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.113(4) .
Co1 N2 2.121(4) .
Co1 O2 2.144(3) 2_544
Co1 O2 2.144(2) 5_455
Co1 O1 2.150(3) 6
Co1 O1 2.150(3) .
O1 C7 1.251(4) .
O2 C7 1.259(4) .
O2 Co1 2.144(3) 4
N1 C1 1.348(4) .
N1 C1 1.348(4) 6
N2 C6 1.347(4) .
N2 C6 1.347(4) 6
C1 C2 1.379(5) .
C1 H1 0.9500 .
C2 C3 1.386(4) .
C2 H2 0.9500 .
C3 C2 1.386(4) 6
C3 C4 1.486(7) .
C4 C5 1.393(4) 6
C4 C5 1.393(4) .
C5 C6 1.375(5) 6_665
C5 H5 0.9500 .
C6 C5 1.375(5) 6_445
C6 H6 0.9500 .
C7 H7 0.9500 .
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
C1 N1 C1 C2 1.5(3) 6 .
Co1 N1 C1 C2 -178.5(3) . .
N1 C1 C2 C3 -2.9(5) . .
C1 C2 C3 C2 1.4(2) . 6
C1 C2 C3 C4 -178.6(2) . .
C2 C3 C4 C5 134.5(3) . 6
C2 C3 C4 C5 -45.5(3) 6 6
C2 C3 C4 C5 -45.5(3) . .
C2 C3 C4 C5 134.5(3) 6 .
C5 C4 C5 C6 0.4(2) 6 6_665
C3 C4 C5 C6 -179.6(2) . 6_665
C6 N2 C6 C5 0.5(3) 6 6_445
Co1 N2 C6 C5 -179.5(3) . 6_445
Co1 O1 C7 O2 -179.1(3) . .
Co1 O2 C7 O1 -156.3(3) 4 .
