<i>catena</i>-Poly[[[diaquabis[<i>cis</i>-2-methyl-but-2-enedioate(1‒)-<i>O</i>]nickel(II)]-μ-4,4'-bipyridine-<i>N</i>:<i>N</i>'] dihydrate]
Liao, Ju-Hsiou; Su, Ching-Ting; Hsu, Che-Chih; Acta Crystallographica Section E 57 (2001) m501–m503; doi:10.1107/S1600536801015835

data_2200714
_publ_section_title
;<i>catena</i>-Poly[[[diaquabis[<i>cis</i>-2-methyl-but-2-enedioate(1--)-<i>O</i>]nickel(II)]-\m-4,4'-bipyridine-<i>N</i>:<i>N</i>']
 dihydrate]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m501
_journal_page_last               m503
_journal_paper_doi               10.1107/S1600536801015835
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety
'[Ni (C10 H8 N2 ) (C5 H5 O4 )2 (H2 O )2 ] , 2H2 O'
_chemical_formula_sum            'C20 H26 N2 Ni O12'
_chemical_formula_weight         545.12
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0650(10)
_cell_length_b                   15.148(3)
_cell_length_c                   11.113(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.498
_cell_measurement_theta_min      12.207
_cell_volume                     1177.5(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1992)'
_computing_data_reduction        'SHELXTL XPREP (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL XP'
_computing_publication_material  'SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0155
_diffrn_reflns_av_sigmaI/netI    .0331
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2831
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .891
_exptl_absorpt_correction_T_max  .8419
_exptl_absorpt_correction_T_min  .8080
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             568
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         .264
_refine_diff_density_min         -.189
_refine_ls_extinction_coef       .0067(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          .0461
_refine_ls_R_factor_gt           .0292
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.4200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0637
_refine_ls_wR_factor_ref         .0583
_reflns_number_gt                1627
_reflns_number_total             2077
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6074.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C20 H26 N2 Ni1 O12'
_cod_database_code               2200714
_cod_database_fobs_code          2200714