Crystal structures of two isostructural bivalent metal <i>N</i>-benzoylglycinates
Narvekar, Kedar U.; Srinivasan, Bikshandarkoil R.; Acta Crystallographica Section E 76 (2020) 1260–1265; doi:10.1107/S2056989020009287

data_2243486
_publ_section_title
;
 Crystal structures of two isostructural bivalent metal
 <i>N</i>-benzoylglycinates
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1260
_journal_page_last               1265
_journal_paper_doi               10.1107/S2056989020009287
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Ni (C9 H8 N O3)2 (H2 O)3], 2H2 O'
_chemical_formula_moiety         'C18 H22 N2 Ni O9, 2(H2 O)'
_chemical_formula_sum            'C18 H26 N2 Ni O11'
_chemical_formula_weight         505.12
_chemical_name_systematic
'<i>catena</i>-Poly[[[diaquabis(<i>N</i>-benzoylglycinato)nickel(II)]-\m-aqua] dihydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.900(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.884(4)
_cell_length_b                   6.9438(8)
_cell_length_c                   7.8983(8)
_cell_measurement_reflns_used    8047
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.98
_cell_volume                     2241.0(4)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009),
<i>shelXle</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest Eco'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17095
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.516
_diffrn_reflns_theta_min         2.976
_diffrn_source                   'Sealed Tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6084
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.054
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.755
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0534P)^2^+10.9150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                2995
_reflns_number_total             3392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2034sup1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2243486
_shelx_estimated_absorpt_t_min   0.772
_shelx_estimated_absorpt_t_max   0.952
_shelx_hkl_checksum              5476
_shelx_res_checksum              52622
_cod_database_fobs_code 2243486