Synthesis and structure of hexaaquacobalt bis(2-methyl-1<i>H</i>-imidazol-3-ium) tetraaquabis(benzene-1,3,5-tricarboxylato-κ<i>O</i>)cobalt
Velazquez-Garcia, Jose de Jesus; Techert, Simone; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022007046

data_2244125
_publ_section_title
;
 Synthesis and structure of hexaaquacobalt
 bis(2-methyl-1<i>H</i>-imidazol-3-ium)
 tetraaquabis(benzene-1,3,5-tricarboxylato-\k<i>O</i>)cobalt
;
_journal_coeditor_code           JQ2016
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022007046
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac
'(C4 H7 N2)2 [Co (H2 O)6] [Co (C9 H3 O6)2 (H2 O)4]'
_chemical_formula_moiety         'C18 H14 Co O16, Co H12 O6, 2(C4 H7 N2)'
_chemical_formula_sum            'C26 H40 Co2 N4 O22'
_chemical_formula_weight         878.48
_chemical_name_systematic
;
Hexaaquacobalt
bis(2-methyl-1<i>H</i>-imidazol-3-ium)
tetraaquabis(benzene-1,3,5-tricarboxylato-\k<i>O</i>)cobalt
;
_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     difmap
_atom_sites_solution_secondary   dual
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                86.551(2)
_cell_angle_beta                 79.378(2)
_cell_angle_gamma                72.369(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2008(4)
_cell_length_b                   9.3137(4)
_cell_length_c                   10.6470(4)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.636
_cell_measurement_theta_min      2.295
_cell_volume                     854.61(6)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2018)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26203
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.721
_diffrn_reflns_theta_min         1.946
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_description       prism
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5250
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0331P)^2^+0.4935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                4605
_reflns_number_total             5250
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jq2016sup1.cif
_cod_data_source_block           I
_cod_database_code               2244125
_shelx_estimated_absorpt_t_min   0.815
_shelx_estimated_absorpt_t_max   0.901
_shelx_hkl_checksum              28736
_shelx_res_checksum              40353
_cod_database_fobs_code 2244125