#------------------------------------------------------------------------------
#$Date: 2021-07-13 12:41:13 +0300 (Tue, 13 Jul 2021) $
#$Revision: 267504 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/41/1564132.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_1564132
loop_
_publ_author_name
'Saleh, Hatem A.M.'
'Mantasha, I.'
'Qasem, Khalil M.A.'
'Shahid, M.'
'Akhtar, Muhammad Nadeem'
'AlDamen, Murad A.'
'Ahmad, Musheer'
_publ_section_title
;
 A two dimensional Co(II) metal--organic framework with bey topology for
 excellent dye adsorption and separation: Exploring kinetics and mechanism
 of adsorption
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119900
_journal_paper_doi               10.1016/j.ica.2020.119900
_journal_volume                  512
_journal_year                    2020
_chemical_formula_moiety         'C6 H5 Cl Co N'
_chemical_formula_sum            'C6 H5 Cl Co N'
_chemical_formula_weight         185.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 95.551(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.7418(2)
_cell_length_b                   15.0487(10)
_cell_length_c                   10.7259(7)
_cell_measurement_reflns_used    5614
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.71
_cell_volume                     601.13(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8986
_diffrn_reflns_theta_full        25.0477
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    3.181
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1104 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.8522.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.0495
_exptl_crystal_description       block
_exptl_crystal_F_000             370.0747
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.5517
_refine_diff_density_min         -0.6360
_refine_diff_density_rms         0.1054
_refine_ls_d_res_high            0.8394
_refine_ls_d_res_low             6.1502
_refine_ls_goodness_of_fit_ref   1.0523
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    10
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0523
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0299P)²+1.9534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0744
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              4
_reflns_limit_h_min              -4
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                1004
_reflns_number_total             1068
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ICA-2020-512-119900.cif
_cod_data_source_block           HAM43_0m_a
_cod_original_cell_volume        601.13(7)
_cod_database_code               1564132
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C006(H006), C007(H007), C008(H008), C009(H009)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
Co01 Co 0.23245(12) 0.43814(3) 0.44086(4) 0.01359(17) Uani 1.000000 .
Cl00 Cl 0.6944(2) 0.50016(5) 0.34048(7) 0.0158(2) Uani 1.000000 .
N003 N 0.1881(7) 0.30813(19) 0.4701(3) 0.0153(6) Uani 1.000000 .
C004 C 0.0911(9) 0.0294(2) 0.5370(3) 0.0146(7) Uani 1.000000 .
H004 H 0.2079(9) 0.0082(2) 0.6138(3) 0.0175(8) Uiso 1.000000 R
C005 C 0.1257(8) 0.1237(2) 0.5094(3) 0.0142(7) Uani 1.000000 .
C006 C -0.0186(9) 0.1640(2) 0.3982(3) 0.0153(7) Uani 1.000000 .
H006 H -0.1396(9) 0.1294(2) 0.3332(3) 0.0183(8) Uiso 1.000000 R
C007 C 0.0162(9) 0.2542(2) 0.3840(3) 0.0158(7) Uani 1.000000 .
H007 H -0.0879(9) 0.2803(2) 0.3083(3) 0.0189(8) Uiso 1.000000 R
C008 C 0.3313(9) 0.2693(2) 0.5762(3) 0.0162(7) Uani 1.000000 .
H008 H 0.4554(9) 0.3055(2) 0.6387(3) 0.0194(9) Uiso 1.000000 R
C009 C 0.3067(9) 0.1793(2) 0.5989(3) 0.0166(7) Uani 1.000000 .
H009 H 0.4131(9) 0.1551(2) 0.6755(3) 0.0199(9) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
N003 Co01 Cl00 102.68(8) . 3_666
N003 Co01 Cl00 112.14(8) . 1_455
N003 Co01 Cl00 123.08(8) . .
C007 N003 Co01 121.7(2) . .
C008 N003 Co01 121.9(2) . .
C008 N003 C007 116.4(3) . .
C005 C004 H004 117.41(19) . .
C006 C005 C004 124.1(3) . .
C009 C005 C004 119.3(3) . .
C009 C005 C006 116.5(3) . .
H006 C006 C005 120.3(2) . .
C007 C006 C005 119.4(3) . .
C007 C006 H006 120.3(2) . .
C006 C007 N003 124.3(3) . .
H007 C007 N003 117.85(19) . .
H007 C007 C006 117.8(2) . .
H008 C008 N003 118.40(19) . .
C009 C008 N003 123.2(3) . .
C009 C008 H008 118.4(2) . .
C008 C009 C005 120.2(3) . .
H009 C009 C005 119.9(2) . .
H009 C009 C008 119.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co01 Co01 2.9205(9) 3_566
Co01 Co01 2.9315(9) 3_666
Co01 Cl00 2.3192(9) .
Co01 Cl00 2.3799(9) 1_455
Co01 Cl00 2.5126(9) 3_666
Co01 N003 1.991(3) .
N003 C007 1.345(4) .
N003 C008 1.345(4) .
C004 C004 1.331(7) 3_556
C004 H004 0.9500 .
C004 C005 1.458(5) .
C005 C006 1.399(5) .
C005 C009 1.398(5) .
C006 H006 0.9500 .
C006 C007 1.374(5) .
C007 H007 0.9500 .
C008 H008 0.9500 .
C008 C009 1.381(5) .
C009 H009 0.9500 .
