An unusual <i>P</i>3~1~2 framework for the Ni(4,4'-bipyridine)(H~2~O)~4~ chain
M. Enriqueta Díaz de Vivar; Sergio Baggio; María Teresa Garland; Ricardo Baggio; Acta Crystallographica Section C 63 (2007) m153–m156; doi:10.1107/S0108270107007214

data_2015876
_publ_section_title
;
 An unusual <i>P</i>3~1~2 framework for the
 Ni(4,4'-bipyridine)(H~2~O)~4~ chain
;
_journal_coeditor_code           AV3057
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m153
_journal_page_last               m156
_journal_paper_doi               10.1107/S0108270107007214
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ni (C10 H8 N2) (H2 O)4] S O4 , C H4 O , H2 O'
_chemical_formula_moiety
'C10 H16 N2 Ni O4 2+ , O4 S 2- , C H4 O , H2 O'
_chemical_formula_sum            'C11 H22 N2 Ni O10 S'
_chemical_formula_weight         433.08
_chemical_name_systematic
;
catena-poly[[[tetraaquanickel(II)]-\m-4,4'-bipyridine-\k^2^N:N'] sulfate
methanol solvate monohydrate
;
_space_group_IT_number           152
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.2916(10)
_cell_length_b                   11.2916(10)
_cell_length_c                   23.660(3)
_cell_measurement_reflns_used    2570
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.61
_cell_measurement_theta_min      2.25
_cell_volume                     2612.5(5)
_computing_cell_refinement       'SAINT-NT (Bruker, 2000)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL-NT and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.938
_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  0.076
_diffrn_reflns_av_sigmaI/netI    0.1422
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21995
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.489
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3968
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0429P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                2906
_reflns_number_total             3968
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3057.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     'P 31 2" '
_cod_database_code               2015876
_cod_database_fobs_code          2015876