Effecting structural diversity in a series of Co(II)-organic frameworks by the interplay between rigidity of a dicarboxylate and flexibility of bis(tridentate) spanning ligands.
Laha, Biswajit; Khullar, Sadhika; Gogia, Alisha; Mandal, Sanjay K.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 12298–12310; doi:10.1039/d0dt02153a

data_7705142
_publ_section_title
;
 Effecting structural diversity in a series of Co(II)-organic frameworks
 by the interplay between rigidity of a dicarboxylate and flexibility of
 bis(tridentate) spanning ligands.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12298
_journal_page_last               12310
_journal_paper_doi               10.1039/d0dt02153a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C20 H20 Co N3 O5 S, C H4 O, H2 O'
_chemical_formula_sum            'C21 H26 Co N3 O7 S'
_chemical_formula_weight         523.44
_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'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2020-06-16 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.055(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0732(2)
_cell_length_b                   15.1381(5)
_cell_length_c                   18.8040(6)
_cell_measurement_reflns_used    3509
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      22.9654
_cell_measurement_theta_min      2.5292
_cell_volume                     2292.34(12)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19547
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.73
_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.578
_refine_diff_density_min         -1.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4067
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+9.8374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1680
_reflns_number_gt                3219
_reflns_number_total             4067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02153a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7705142--7705145.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705142
_shelx_res_checksum              22820