Poly[aquabis(μ-pyrazine-2-carboxylato)nickel(II)]
Hao, Lu-Jiang; Mu, Chun-Hua; Liu, Tian-Tian; Acta Crystallographica Section E 63 (2007) m281–m283; doi:10.1107/S1600536806054225

data_2211741
_publ_section_title
;
 Poly[aquabis(\m-pyrazine-2-carboxylato)nickel(II)]
;
_journal_coeditor_code           BR2022
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m281
_journal_page_last               m283
_journal_paper_doi               10.1107/S1600536806054225
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C5 H3 N2 O2)2 (H2 O)]'
_chemical_formula_moiety         'C10 H8 Ni N4 O5'
_chemical_formula_sum            'C10 H8 N4 Ni O5'
_chemical_formula_weight         322.91
_chemical_name_systematic
;
Poly[aquabis(\m-pyrazine-2-carboxylato)nickel(II)]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8001(2)
_cell_length_b                   9.8818(12)
_cell_length_c                   14.9112(6)
_cell_measurement_reflns_used    2140
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.47
_cell_volume                     1149.34(15)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6209
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_T_max  0.8077
_exptl_absorpt_correction_T_min  0.7363
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.364
_refine_ls_abs_structure_details 'Flack (1983), with 987 Friedel pairs'
_refine_ls_abs_structure_Flack   0.462(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2140
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0496P)^2^+1.048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                1969
_reflns_number_total             2140
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2022.cif
_cod_data_source_block           I
_cod_database_code               2211741
_cod_database_fobs_code          2211741