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_7703627
_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
'C23 H18.5 Co1.5 N2.5 O7.5 S1.5, C H1.5 N0.25'
_chemical_formula_sum            'C24 H20 Co1.5 N2.75 O7.5 S1.5'
_chemical_formula_weight         603.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-09-07
_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                 105.926(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8382(6)
_cell_length_b                   22.0240(15)
_cell_length_c                   13.1803(9)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.34
_cell_volume                     2746.2(3)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      147.53
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0729
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            60653
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.111
_diffrn_reflns_theta_max         25.111
_diffrn_reflns_theta_min         2.306
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.571
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       pink
_exptl_crystal_F_000             1231
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.67
_exptl_crystal_size_min          0.52
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5022
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0362P)^2^+5.4589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4228
_reflns_number_total             5022
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00211a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7703626--7703629.cif.'
_cod_original_formula_sum        'C24 H20 Co1.50 N2.75 O7.50 S1.50'
_cod_database_code               7703627
_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. Restrained distances
 N4-C16_$1
 1.3 with sigma of 0.01
 N2-C10 \\sim N2-C12 \\sim N2-C11
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 N2, C10, C12, C11, O1
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O1, C13, N3, C14, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: C13(0.5) H13(0.5) N2(0.5) C10(0.5) H10(0.5) C12(0.5) H12A(0.5)
 H12B(0.5) H12C(0.5) C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C14(0.5) H14A(0.5)
 H14B(0.5) H14C(0.5) N3(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C30(0.5)
 H30A(0.5) H30B(0.5) H30C(0.5) N4(0.25) C16(0.5) C17(0.5) H17A(0.5) H17B(0.5)
 H17C(0.5)
 Fixed Uiso: N4(0.1) C16(0.1) C17(0.1)
 Fixed X: N4(0.5)
 Fixed Y: N4(0.5)
 Fixed Z: N4(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C27(H27), C3(H3), C18(H18), C24(H24), C22(H22), C19(H19), C9(H9),
 C28(H28), C21(H21), C13(H13), C10(H10)
6.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C30(H30A,H30B,H30C), C17(H17A,H17B,H17C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 106 electrons were 
found in a volume of 406\%A^3 in 1 void. 
This is consistent with the presence of 
0.5[C2H3N], 1[C3H7NO] per formula unit 
which account for 102 electrons.
;
_shelx_res_checksum              34423
_shelx_fab_checksum              13265
_olex2_submission_special_instructions 'No special instructions were received'