Hexaaquanickel(II) bis[triaqua-μ~3~-oxalato-di-μ-oxalato-bariumchromate(III)] tetrahydrate
Mbiangué, Yves Alain; Ndinga, Manelsa Lande; Nduga, Jean Pierre; Wenger, Emmanuel; Lecomte, Claude; Acta Crystallographica Section E 76 (2020) 1316–1319; doi:10.1107/S2056989020009536

data_2243490
_publ_section_title
;
 Hexaaquanickel(II)
 bis[triaqua-\m~3~-oxalato-di-\m-oxalato-bariumchromate(III)] tetrahydrate
;
_journal_coeditor_code           WM5572
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1316
_journal_page_last               1319
_journal_paper_doi               10.1107/S2056989020009536
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
'[Ni (H2 O)6] [Ba Cr (C2 O4)3 (H2 O)3]2, 4H2 O'
_chemical_formula_moiety         '2(C6 H6 Ba Cr O15), H12 Ni O6, 4(H2 O)'
_chemical_formula_sum            'C12 H32 Ba2 Cr2 Ni O40'
_chemical_formula_weight         1253.76
_chemical_name_systematic
;
Hexaaquanickel(II) bis[triaqua-\m~3~-oxalato-di-\m-oxalato-bariumchromate(III)]
tetrahydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 93.794(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5556(11)
_cell_length_b                   11.0774(13)
_cell_length_c                   14.6105(17)
_cell_measurement_reflns_used    53111
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     1866.1(4)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Putz,
2018)
;
_computing_publication_material
;
WINGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53111
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.178
_exptl_absorpt_coefficient_mu    3.268
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.849
_refine_ls_extinction_coef       0.00113(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4278
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0172P)^2^+3.0153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                3539
_reflns_number_total             4278
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5572sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243490
_shelx_estimated_absorpt_t_min   0.652
_shelx_estimated_absorpt_t_max   0.831
_shelx_hkl_checksum              97025
_shelx_res_checksum              86981
_cod_database_fobs_code 2243490