Topology, magnetism and dye adsorption properties of metal organic frameworks (MOFs) synthesized from bench chemicals
Iman, Khushboo; Shahid, M.; Khan, M. Shahnawaz; Ahmad, Musheer; Sama, Farasha; CrystEngComm 21 (2019) 5299–; doi:10.1039/C9CE01041F

data_7233276
_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       '\f and \w 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 \l/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/[\s^2^(Fo^2^)+(0.0202P)^2^+0.5307P] where P=(Fo^2^+2Fc^2^)/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'