Redetermination of nickel(II) formate dihydrate
Weil, Matthias; IUCrData 3 (2018) x180428–; doi:10.1107/S2414314618004285

data_1549129
_publ_section_title
;
 Redetermination of nickel(II) formate dihydrate
;
_journal_coeditor_code           HB4217
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x180428
_journal_paper_doi               10.1107/S2414314618004285
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          '[Ni (C H O2)2 (H2 O1)2]'
_chemical_formula_moiety         'C2 H6 Ni O6'
_chemical_formula_sum            'C2 H6 Ni O6'
_chemical_formula_weight         184.78
_chemical_name_systematic
;
Poly[diaquadi-\m-formato-nickel(II)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 97.5510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5806(4)
_cell_length_b                   7.0202(3)
_cell_length_c                   9.2257(4)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100
_cell_measurement_theta_max      39.881
_cell_measurement_theta_min      2.395
_cell_volume                     550.91(4)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution    'coordinates from previous determination'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44072
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.112
_diffrn_reflns_theta_min         2.394
_exptl_absorpt_coefficient_mu    3.479
_exptl_absorpt_correction_T_max  .7479
_exptl_absorpt_correction_T_min  .6672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.228
_exptl_crystal_description       plate
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.546
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         3433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0211
_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^)+(0.0181P)^2^+0.2503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                2591
_reflns_number_total             3433
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4217sup1.cif
_cod_data_source_block           I
_cod_database_code               1549129
_shelx_hkl_checksum              63834
_shelx_res_checksum              55890
_cod_database_fobs_code 1549129