A single-strand helical coordination polymer: <i>catena</i>-poly[[[triaquanickel(II)]-μ-2,2'-bipyridine-3,3'-dicarboxylato-κ^3^<i>N</i>,<i>N</i>':<i>O</i>] monohydrate]
Zhang, Hong-Tao; Shao, Ting; Wang, Hua-Qin; You, Xiao-Zeng; Acta Crystallographica Section C 59 (2003) m259–m261; doi:10.1107/S0108270103010163

data_2013437
_publ_section_title
;A single-strand helical coordination polymer:
 <i>catena</i>-poly[[[triaquanickel(II)]-\m-2,2'-bipyridine-3,3'-dicarboxylato-\k^3^<i>N</i>,<i>N</i>':<i>O</i>]
 monohydrate]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m259
_journal_page_last               m261
_journal_paper_doi               10.1107/S0108270103010163
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ni (C12 H6 N2 O4) (H2 O)3], H2O'
_chemical_formula_moiety         'C12 H12 N2 Ni O7, H2 O'
_chemical_formula_sum            'C12 H14 N2 Ni O8'
_chemical_formula_weight         372.96
_chemical_name_common
;
 nickel(II) 2,2'-bipryidine-3,3'-dicarboxylate tetrahydrate
;
_chemical_name_systematic
;
catena-Poly[[[triaquanickel(II)]-\m-2,2'-bipyridine-3,3'-
dicarboxylato-\k^3^N,N':O)] monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.931(2)
_cell_length_b                   9.1780(18)
_cell_length_c                   15.970(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.4(2)
_cell_measurement_theta_max      14.49
_cell_measurement_theta_min      2.18
_cell_volume                     1445.6(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.4(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\w scans'
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2672
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   'XCAD4 (Harms & Wocadlo, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+2.1522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                1795
_reflns_number_total             2518
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1420.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013437
_cod_database_fobs_code          2013437