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_7244631
_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            'C54 H38 Co3 N18 O37'
_chemical_formula_weight         1707.81
_chemical_name_systematic
'Cocrystal (1:1:3) bis[(acetonitrile-N)aqua-/u-/k^2,1^-3,5-dinitrobenzoatobis(/u-/k^1,1/'^-3,5-dinitrobenzoato))Cobalto(II)]Cobalto(II) : bis[bis(acetonitrile-N)-/u-/k^2,1^-3,5-dinitrobenzoatobis(/u^2^-/k^1,1/'^-3,5-dinitrobenzoato))Cobalto(II)]Cobalto(II) : acetonitrile'
_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                99.217(3)
_cell_angle_beta                 102.517(3)
_cell_angle_gamma                100.460(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2634(8)
_cell_length_b                   12.6777(9)
_cell_length_c                   25.2927(18)
_cell_measurement_reflns_used    850
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.72
_cell_measurement_theta_min      1.74
_cell_volume                     3391.5(4)
_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 0.996
_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  0.0493
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            168659
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.547
_diffrn_reflns_theta_min         2.266
_diffrn_source
'INCOATEC high brilliance microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7009
_exptl.absorpt_correction_type   Multi--Scan
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       block
_exptl_crystal_F_000             1730
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         20677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+2.2522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16206
_reflns_number_total             20677
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00177b2.cif
_cod_data_source_block           191016_DF2A_0m
_cod_database_code               7244631
_shelx_shelxl_version_number     2018/3
_computing_bruker_data_scaling
'SADABS--2016/2 -- Bruker AXS area detector scaling and absorption correction'
_shelx_res_checksum              77490
_shelx_hkl_checksum              85518