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_7244630
_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            'C18 H22 Co N4 O16 S2'
_chemical_formula_weight         673.44
_chemical_name_systematic
diaquabis(3,5-dinitrobenzoato)-bis[(methanesulfinyl)methane]-cobalt(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 91.788(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3871(9)
_cell_length_b                   5.2909(4)
_cell_length_c                   22.6353(17)
_cell_measurement_reflns_used    9391
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.18
_cell_volume                     1243.36(17)
_computing.cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_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 0.999
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20489
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.498
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.184
_diffrn_source
'INCOATEC high brilliance microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6699
_exptl.absorpt_correction_type   Multi--Scan
_exptl.absorpt_process_details
'SADABS--2016/2 -- Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_description       flake
_exptl_crystal_F_000             690
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMSO'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0251
_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^)+(0.0242P)^2^+0.9346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2536
_reflns_number_total             2845
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00177b2.cif
_cod_data_source_block           190523_DFC5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7244630
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.945
_computing_bruker_data_scaling
'SADABS--2016/2 -- Bruker AXS area detector scaling and absorption correction'
_shelx_res_checksum              52324
_shelx_hkl_checksum              92905