Tetraaquabis(1-carboxylatomethylpyridinium-4-carboxylato)nickel(II)
Hong-Song Li; Song Li; Song-Lin Li; Acta Crystallographica Section E 62 (2006) m2487–m2488; doi:10.1107/S1600536806023993

data_2210571
_publ_section_title
;
 Tetraaquabis(1-carboxylatomethylpyridinium-4-carboxylato)nickel(II)
;
_journal_coeditor_code           DN2051
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2487
_journal_page_last               m2488
_journal_paper_doi               10.1107/S1600536806023993
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C8 H6 N O4)2 (H2 O)4]'
_chemical_formula_moiety         'C16 H20 N2 Ni O12'
_chemical_formula_sum            'C16 H20 N2 Ni O12'
_chemical_formula_weight         491.05
_chemical_name_systematic
;
Tetraaquabis(1-carboxylatomethylpyridinium-4-carboxylato)nickel(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.344(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.4670(5)
_cell_length_b                   19.116(2)
_cell_length_c                   7.7037(16)
_cell_measurement_reflns_used    2738
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.13
_cell_volume                     951.6(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens,1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics
'SHELXTL (Bruker, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3383
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        8
_diffrn_standards_interval_count 120
_diffrn_standards_interval_time  0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.8194
_exptl_absorpt_correction_T_min  0.7873
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.517
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.096(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         2738
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.2043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                2526
_reflns_number_total             2738
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2051.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2210571
_cod_database_fobs_code          2210571