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_7705143
_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
;
2(C21 H20 Co N3 O4 S), C
H4 O, 2H2 O, O0.50
;
_chemical_formula_sum            'C43 H48 Co2 N6 O11.5 S2'
_chemical_formula_weight         1014.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_update_record
;
2020-06-16 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                117.14(2)
_cell_angle_beta                 90.21(3)
_cell_angle_gamma                105.58(2)
_cell_formula_units_Z            2
_cell_length_a                   9.911(18)
_cell_length_b                   15.89(3)
_cell_length_c                   16.97(3)
_cell_measurement_reflns_used    1128
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      20.7699
_cell_measurement_theta_min      2.1669
_cell_volume                     2266(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0819
_diffrn_reflns_av_unetI/netI     0.0995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23875
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.36
_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rod shaped'
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.908
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         7966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1080P)^2^+0.3105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.2098
_reflns_number_gt                5018
_reflns_number_total             7966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02153a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7705142--7705145.cif.'
_cod_original_cell_volume        2266.(7)
_cod_original_formula_sum        'C43 H48 Co2 N6 O11.50 S2'
_cod_database_code               7705143
_shelx_res_checksum              48621