Crystal structure of bis[<i>cis</i>-diaquabis(phenanthroline)cobalt(II)] bis(citrato)germanate(IV) dinitrate
Buchko, Olha; Dyakonenko, Viktoriya; Martsinko, Elena; Chebanenko, Elena; Acta Crystallographica Section E 77 (2021) –; doi:10.1107/S205698902100846X

data_2243901
_publ_section_title
;
 Crystal structure of bis[<i>cis</i>-diaquabis(phenanthroline)cobalt(II)]
 bis(citrato)germanate(IV) dinitrate
;
_journal_coeditor_code           ZL5018
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205698902100846X
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac
'[Co (C12 H8 N2)2 (H2 O)2]2 [Ge (C6 H5 O7)2] (N O3)2'
_chemical_formula_moiety
'2(C24 H20 Co N4 O2 2+), C12 H10 Ge O14 2-, 2(N O3 -)'
_chemical_formula_sum            'C60 H50 Co2 Ge N10 O24'
_chemical_formula_weight         1485.55
_chemical_name_systematic
;
Bis[<i>cis</i>-diaquabis(phenanthroline)cobalt(II)] bis(citrato)germanate(IV)
dinitrate
;
_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
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                105.697(4)
_cell_angle_beta                 94.026(4)
_cell_angle_gamma                104.815(4)
_cell_formula_units_Z            1
_cell_length_a                   10.6719(5)
_cell_length_b                   11.8089(4)
_cell_length_c                   14.0901(7)
_cell_measurement_reflns_used    3558
_cell_measurement_temperature    294.0
_cell_measurement_theta_max      26.0430
_cell_measurement_theta_min      3.5970
_cell_volume                     1633.99(14)
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2018)'
_computing_molecular_graphics    '<i>OLEX2</i> (Dolomanov et al., 2009)'
_computing_publication_material  '<i>OLEX2</i> (Dolomanov et al., 2009)'
_computing_structure_refinement  '<i>SHELXL2018/3</i> (Sheldrick, 2015b)'
_computing_structure_solution    '<i>SHELXT2018/3</i> (Sheldrick, 2015a)'
_diffrn_ambient_temperature      294.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14229
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.906
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.870
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7497
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0683
_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^)+(0.0920P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                4949
_reflns_number_total             7497
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl5018sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1633.98(13)
_cod_database_code               2243901
_shelx_estimated_absorpt_t_min   0.623
_shelx_estimated_absorpt_t_max   0.818
_shelx_hkl_checksum              57762
_shelx_res_checksum              32727
_shelx_fab_checksum              76212
_cod_database_fobs_code 2243901