Crystal structure of triaqua-[5-bromo-2-(carboxylatomethoxy)benzoate-κ 3 O,O′,O″]nickel(II), C9H11BrNiO8
Xiao, Pan-Lei; Xiong, Xin-Ting; Ou-Yang, Xiao-Hui; Ren, Yue; Nie, Xu-Liang; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 247–248; doi:10.1515/ncrs-2022-0582

data_8107407
_publ_section_title
;
 Crystal structure of triaqua-[5-bromo-2-(carboxylatomethoxy)benzoate-\k 3
 O,O&#x2032;,O&#x2033;]nickel(II), C9H11BrNiO8
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              247
_journal_page_last               248
_journal_paper_doi               10.1515/ncrs-2022-0582
_journal_volume                  238
_journal_year                    2023
_chemical_formula_sum            'C9 H11 Br Ni O8'
_chemical_formula_weight         385.80
_chemical_name_systematic
'triaqua-[5-Bromo-2-carboxylatophenoxyacetato-k^3^ O,O',O'']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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.188(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5077(16)
_cell_length_b                   6.7688(13)
_cell_length_c                   22.459(4)
_cell_measurement_reflns_used    4998
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.82
_cell_volume                     1280.2(4)
_computing_cell_refinement       'APEX2, SAINT and SADABS [1]'
_computing_data_collection       'APEX2, SAINT and SADABS [1]'
_computing_data_reduction        'APEX2, SAINT and SADABS [1]'
_computing_molecular_graphics    'Diamond 4.0 [4]'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019) [3]'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019) [3]'
_computing_structure_solution    'XT, VERSION 2018/2 [2]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10749
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.819
_exptl_absorpt_coefficient_mu    4.668
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2910
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0200P)^2^+1.1608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0585
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2510
_reflns_number_total             2910
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0582_suppl.cif
_cod_data_source_block           A
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8107407
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.228
_shelx_estimated_absorpt_t_max   0.522
_shelx_res_checksum              59943
_shelx_hkl_checksum              91669