Experimental charge density and topological analysis of tetraaquabis(hydrogenmaleato)nickel(II): a comparison with Hirshfeld atom refinement.
Pinto, Camila B.; Dos Santos, Leonardo H. R.; Rodrigues, Bernardo L.; Acta crystallographica Section B, Structural science, crystal engineering and materials 79 (2023) –; doi:10.1107/S2052520623004377

data_2312142
_publ_section_title
;
 Experimental charge density and topological analysis of
 tetraaquabis(hydrogenmaleato)nickel(II): a comparison with Hirshfeld atom
 refinement.
;
_journal_coeditor_code           AW5078SUP1
_journal_issue                   4
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_paper_doi               10.1107/S2052520623004377
_journal_volume                  79
_journal_year                    2023
_chemical_formula_moiety         'C8 H14 Ni O12'
_chemical_formula_sum            'C8 H14 Ni O12'
_chemical_formula_weight         360.88
_chemical_name_systematic        bis-(hydrogenmaleate)tetraaquanickel(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '09-Nov-22 T14:20:15-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_update_record
;
2023-05-30 # Formatted by IUCr publCIF

;
_cell_angle_alpha                107.9520(10)
_cell_angle_beta                 105.1800(10)
_cell_angle_gamma                92.1390(10)
_cell_formula_units_Z            1
_cell_length_a                   5.13350(10)
_cell_length_b                   7.27340(10)
_cell_length_c                   9.10310(10)
_cell_measurement_reflns_used    75238
_cell_measurement_temperature    121(2)
_cell_measurement_theta_max      52.644
_cell_measurement_theta_min      3.161
_cell_volume                     309.472(9)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      121(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            167810
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         52.943
_diffrn_reflns_theta_min         2.456
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.61094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             186
_exptl_crystal_size_max          0.554
_exptl_crystal_size_mid          0.404
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.93
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.021
_refine_ls_R_factor_gt           0.016
_refine_ls_shift/su_max          0.05291
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.017
_reflns_number_gt                6913
_reflns_number_total             7312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            aw5078sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        309.472(8)
_cod_database_code               2312142
_publcif_datablock.id            {8fc40f7f-0e10-425e-a09c-a55293188f49}
_publcif_info_exptl_table_max_cols 5
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
'<span class="funder"><span class="fundref-name" data-id="501100002322">Coordenao de Aperfeioamento de Pessoal de Nvel Superior</span><span class="fundref-subname" data-id=""></span><span class="fundref-grant"></span>; </span><span class="funder"><span class="fundref-name" data-id="501100004901">Fundao de Amparo  Pesquisa do Estado de Minas Gerais</span><span class="fundref-subname" data-id=""></span><span class="fundref-grant"></span>; </span><span class="funder"><span class="fundref-name" data-id="501100004809">Financiadora de Estudos e Projetos</span><span class="fundref-subname" data-id=""></span><span class="fundref-grant"></span>.</span>'
_cod_database_fobs_code 2312142