Exchange coupled Co(ii) based layered and porous metal-organic frameworks: structural diversity, gas adsorption, and magnetic properties.
Kharwar, Ajit Kumar; Konar, Sanjit; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4012–4021; doi:10.1039/d0dt00211a

data_7703629
_publ_section_title
;
 Exchange coupled Co(ii) based layered and porous metal-organic
 frameworks: structural diversity, gas adsorption, and magnetic
 properties.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4012
_journal_page_last               4021
_journal_paper_doi               10.1039/d0dt00211a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C34 H23 Co1.5 N3 O7, C2 H3 N'
_chemical_formula_sum            'C36 H26 Co1.5 N4 O7'
_chemical_formula_weight         715.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-07-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-07 deposited with the CCDC.	2020-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.197(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.286(3)
_cell_length_b                   11.1011(7)
_cell_length_c                   15.0416(10)
_cell_measurement_reflns_used    9281
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.28
_cell_volume                     6299.5(8)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1311
_diffrn_reflns_av_unetI/netI     0.1048
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39080
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.804
_diffrn_reflns_theta_min         2.285
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0999 before and 0.0747 after correction.
The Ratio of minimum to maximum transmission is 0.8689.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       block
_exptl_crystal_F_000             2932
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.67
_exptl_crystal_size_min          0.57
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.103
_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     441
_refine_ls_number_reflns         5957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+32.0631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3865
_reflns_number_total             5957
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00211a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7703626--7703629.cif.'
_cod_original_cell_volume        6299.5(7)
_cod_original_formula_sum        'C36 H26 Co1.50 N4 O7'
_cod_database_code               7703629
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C32(H32), C4(H4), C5(H5), C7(H7), C31(H31), C30(H30), C2(H2),
 C17(H17), C25(H25), C18(H18), C1(H1), C21(H21), C9(H9), C26(H26), C20(H20),
 C12(H12), C15(H15), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C35(H35A,H35B,H35C)
;
_shelx_res_checksum              17248
_olex2_submission_special_instructions 'No special instructions were received'