#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:06:26 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223704 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/32/7233276.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_7233276
loop_
_publ_author_name
'Iman, Khushboo'
'Shahid, M.'
'Khan, M. Shahnawaz'
'Ahmad, Musheer'
'Sama, Farasha'
_publ_section_title
;
 Topology, magnetism and dye adsorption properties of metal organic
 frameworks (MOFs) synthesized from bench chemicals
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5299
_journal_paper_doi               10.1039/C9CE01041F
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C10 H12 Cl2 Co N2 O10, C10 H8 N2'
_chemical_formula_sum            'C20 H20 Cl2 Co N4 O10'
_chemical_formula_weight         606.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-06-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-04 deposited with the CCDC.    2019-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                105.9650(10)
_cell_angle_beta                 95.0730(10)
_cell_angle_gamma                109.2610(10)
_cell_formula_units_Z            1
_cell_length_a                   7.4296(2)
_cell_length_b                   8.7967(3)
_cell_length_c                   10.0511(3)
_cell_measurement_reflns_used    6534
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.59
_cell_volume                     584.48(3)
_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 0.9918
_diffrn_measured_fraction_theta_max 0.9918
_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  0.0287
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9447
_diffrn_reflns_theta_full        28.3159
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1140 before and 0.0449 after correction.
The Ratio of minimum to maximum transmission is 0.8861.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.7222
_exptl_crystal_description       block
_exptl_crystal_F_000             309.8139
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.4586
_refine_diff_density_min         -0.4740
_refine_diff_density_rms         0.0748
_refine_ls_d_res_high            0.7492
_refine_ls_d_res_low             6.8757
_refine_ls_goodness_of_fit_ref   1.0715
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2889
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.0705
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0275
_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)+(0.0202P)²+0.5307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0672
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2635
_reflns_number_total             2889
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9ce01041f2.cif
_cod_data_source_block           k4_0m
_cod_depositor_comments
'Adding full bibliography for 7233275--7233276.cif.'
_cod_database_code               7233276
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1-H1a = O1-H1b
 0.85 with sigma of 0.02
 H1a-H1b
 1.34 with sigma of 0.04
 Co1-H1a \\sim Co1-H1b
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.0 0.0 0.0 0.00776(8) Uani 1.000000 2 DS T P
Cl1 Cl -0.37105(5) -0.11522(5) 0.17036(4) 0.01222(9) Uani 1.000000 1 . . .
O1 O -0.13604(16) 0.15845(15) -0.02843(12) 0.0121(2) Uani 1.000000 1 D . .
H1a H -0.121(3) 0.199(2) -0.0947(19) 0.0182(3) Uiso 1.000000 1 DR . .
H1b H -0.247(2) 0.140(3) -0.015(2) 0.0182(3) Uiso 1.000000 1 DR . .
O2 O -0.19023(16) -0.11830(15) 0.12543(12) 0.0130(2) Uani 1.000000 1 . . .
O3 O -0.40283(19) 0.03299(17) 0.15609(14) 0.0221(3) Uani 1.000000 1 . . .
O4 O -0.52764(18) -0.26697(18) 0.08391(15) 0.0287(3) Uani 1.000000 1 . . .
O5 O -0.3525(2) -0.10790(17) 0.31521(13) 0.0214(3) Uani 1.000000 1 . . .
N1 N 0.18003(18) 0.19203(16) 0.18671(13) 0.0102(3) Uani 1.000000 1 . . .
C1 C 0.1892(2) 0.1603(2) 0.30975(17) 0.0132(3) Uani 1.000000 1 . . .
H1 H 0.1072(2) 0.0525(2) 0.31174(17) 0.0159(4) Uiso 1.000000 1 R . .
C2 C 0.3117(2) 0.2763(2) 0.43377(17) 0.0133(3) Uani 1.000000 1 . . .
H2 H 0.3128(2) 0.2475(2) 0.51820(17) 0.0160(4) Uiso 1.000000 1 R . .
C3 C 0.4335(2) 0.43560(18) 0.43429(15) 0.0095(3) Uani 1.000000 1 . . .
C4 C 0.4226(2) 0.4694(2) 0.30676(16) 0.0122(3) Uani 1.000000 1 . . .
H4 H 0.5022(2) 0.5766(2) 0.30204(16) 0.0147(4) Uiso 1.000000 1 R . .
C5 C 0.2957(2) 0.3467(2) 0.18717(16) 0.0127(3) Uani 1.000000 1 . . .
H5 H 0.2898(2) 0.3727(2) 0.10157(16) 0.0152(4) Uiso 1.000000 1 R . .
N2 N -0.0887(2) 0.29202(19) -0.24122(16) 0.0171(3) Uani 1.000000 1 . . .
C6 C 0.0509(3) 0.4455(2) -0.21127(18) 0.0190(3) Uani 1.000000 1 . . .
H6 H 0.1273(3) 0.4984(2) -0.11843(18) 0.0228(4) Uiso 1.000000 1 R . .
C7 C 0.0904(3) 0.5317(2) -0.30807(18) 0.0178(3) Uani 1.000000 1 . . .
H7 H 0.1905(3) 0.6412(2) -0.28101(18) 0.0214(4) Uiso 1.000000 1 R . .
C8 C -0.0182(2) 0.4564(2) -0.44587(17) 0.0126(3) Uani 1.000000 1 . . .
C9 C -0.1631(2) 0.2961(2) -0.47679(18) 0.0154(3) Uani 1.000000 1 . . .
H9 H -0.2408(2) 0.2390(2) -0.56901(18) 0.0185(4) Uiso 1.000000 1 R . .
C10 C -0.1934(2) 0.2207(2) -0.37280(19) 0.0167(3) Uani 1.000000 1 . . .
H10 H -0.2942(2) 0.1120(2) -0.39608(19) 0.0201(4) Uiso 1.000000 1 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
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'
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'
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'
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'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'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
_geom_angle_publ_flag
O1 Co1 O1 180.0 2 . y
O2 Co1 O1 82.64(4) 2 . y
O2 Co1 O1 97.36(4) . . y
O2 Co1 O1 82.64(4) . 2 y
O2 Co1 O1 97.36(4) 2 2 y
O2 Co1 O2 180.0 2 . y
N1 Co1 O1 90.39(5) . 2 y
N1 Co1 O1 89.61(5) . . y
N1 Co1 O1 89.61(5) 2 2 y
N1 Co1 O1 90.39(5) 2 . y
N1 Co1 O2 90.01(5) 2 . y
N1 Co1 O2 89.99(5) . . y
N1 Co1 O2 90.01(5) . 2 y
N1 Co1 O2 89.99(5) 2 2 y
N1 Co1 N1 180.0 2 . y
O3 Cl1 O2 109.40(7) . . ?
O4 Cl1 O2 108.65(7) . . ?
O4 Cl1 O3 110.39(9) . . ?
O5 Cl1 O2 108.10(7) . . ?
O5 Cl1 O3 109.81(8) . . ?
O5 Cl1 O4 110.44(8) . . ?
H1a O1 Co1 120.8(13) . 2 ?
H1b O1 Co1 119.8(14) . 2 ?
H1b O1 H1a 109.2(18) . . ?
Cl1 O2 Co1 136.79(7) . 2 ?
C1 N1 Co1 120.39(10) . . ?
C5 N1 Co1 122.43(10) . . ?
C5 N1 C1 117.11(13) . . ?
H1 C1 N1 118.28(9) . . ?
C2 C1 N1 123.43(14) . . ?
C2 C1 H1 118.28(9) . . ?
H2 C2 C1 120.18(9) . . ?
C3 C2 C1 119.64(14) . . ?
C3 C2 H2 120.18(9) . . ?
C3 C3 C2 121.32(17) 2_666 . ?
C4 C3 C2 116.99(13) . . ?
H4 C4 C3 120.05(9) . . ?
C5 C4 C3 119.90(14) . . ?
C5 C4 H4 120.05(9) . . ?
C4 C5 N1 122.91(14) . . ?
H5 C5 N1 118.54(9) . . ?
H5 C5 C4 118.54(9) . . ?
C10 N2 C6 116.81(15) . . ?
H6 C6 N2 118.19(10) . . ?
C7 C6 N2 123.63(16) . . ?
C7 C6 H6 118.19(10) . . ?
H7 C7 C6 120.25(10) . . ?
C8 C7 C6 119.51(16) . . ?
C8 C7 H7 120.25(9) . . ?
C8 C8 C7 121.70(18) 2_564 . ?
C9 C8 C7 116.68(14) . . ?
H9 C9 C8 120.13(9) . . ?
C10 C9 C8 119.74(16) . . ?
C10 C9 H9 120.13(10) . . ?
C9 C10 N2 123.63(16) . . ?
H10 C10 N2 118.19(9) . . ?
H10 C10 C9 118.19(10) . . ?
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
Co1 O1 2.0355(11) . y
Co1 O1 2.0355(11) 2 y
Co1 O2 2.1763(11) 2 y
Co1 O2 2.1763(11) . y
Co1 N1 2.1180(13) 2 y
Co1 N1 2.1180(13) . y
Cl1 O2 1.4609(11) . ?
Cl1 O3 1.4408(13) . ?
Cl1 O4 1.4314(13) . ?
Cl1 O5 1.4317(12) . ?
O1 H1a 0.837(14) . ?
O1 H1b 0.815(14) . ?
N1 C1 1.341(2) . ?
N1 C5 1.347(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(2) . ?
C3 C3 1.487(3) 2_666 ?
C3 C4 1.395(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(2) . ?
C5 H5 0.9500 . ?
N2 C6 1.337(2) . ?
N2 C10 1.337(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.397(2) . ?
C8 C8 1.489(3) 2_564 ?
C8 C9 1.394(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(2) . ?
C10 H10 0.9500 . ?
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
O1 H1a N2 0.837(14) 1.869(14) 2.7058(18) 179(2)
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O1 H1a 1 0.8500 0.0200 0.0132
O1 H1b 1 0.8500 0.0200 0.0353
H1a H1b 1 1.3400 0.0400 -0.0062
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Co1 H1a 1 1
Co1 H1b 1 1
loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.5537 0.0130 0.0130
