Influence of the Lewis basicity hardness of crystallization solvents on the coordination sphere of the complex [Co(3,5-dinitrobenzoate-O,O’)2]: Crystallographic and Theoretical Analysis
Fonseca, Daniela; Perez, Adres Felipe; Cobo Domingo, Justo; Zapata Rivera, Jhon Enrique; Hurtado Belalcazar, John; Macías, Mario A.; CrystEngComm  (2022) –; doi:10.1039/D2CE00177B

data_7244629
_publ_section_title
;
 Influence of the Lewis basicity hardness of crystallization solvents on
 the coordination sphere of the complex
 [Co(3,5-dinitrobenzoate-O,O&#x2019;)2]: Crystallographic and Theoretical
 Analysis
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00177B
_journal_year                    2022
_chemical_formula_sum            'C66 H74 Co3 N12 O48'
_chemical_formula_weight         1980.16
_chemical_name_systematic
'bis[Diaqua(/u-/k^2,1^-3,5-dinitrobenzoate)bis(/u^2^-/k^1,1^-3,5-dinitrobenzoate))cobalt(II)]cobalt(II) acetone tetrasolvate'
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-21 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                67.940(2)
_cell_angle_beta                 79.147(3)
_cell_angle_gamma                69.028(3)
_cell_formula_units_Z            1
_cell_length_a                   12.7882(10)
_cell_length_b                   13.2551(10)
_cell_length_c                   14.4372(11)
_cell_measurement_reflns_used    499
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.47
_cell_measurement_theta_min      1.88
_cell_volume                     2113.7(3)
_computing.cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2019.1-0 (Bruker Nano Inc., 2019)'
_computing.data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing.structure_solution    'SHELXT--2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            92160
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.644
_diffrn_reflns_theta_min         2.360
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6113
_exptl.absorpt_correction_type   Multi--Scan
_exptl.absorpt_process_details
'SADABS--2016/2 -- Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       Block
_exptl_crystal_F_000             1019
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetone'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.774
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         12892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0406P)^2^+6.1577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9316
_reflns_number_total             12892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00177b2.cif
_cod_data_source_block           191028_DF4S_0m
_cod_database_code               7244629
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.857
_shelx_estimated_absorpt_t_max   0.880
_diffrn_source_source
'INCOATEC high brilliance microfocus sealed tube'
_computing_bruker_data_scaling
'SADABS--2016/2 -- Bruker AXS area detector scaling and absorption correction'
_shelx_res_checksum              83351
_shelx_hkl_checksum              80608