<i>catena</i>-Poly[[[di-μ~2~-hydroxido-bis[(di-2-pyridylamine)nickel(II)]]-μ-fumarato] dihydrate]
Yu, Jian; Acta Crystallographica Section E 65 (2009) m535–m536; doi:10.1107/S1600536809013580

data_2221811
_publ_section_title
;<i>catena</i>-Poly[[[di-\m~2~-hydroxido-bis[(di-2-pyridylamine)nickel(II)]]-\m-fumarato]
 dihydrate]
;
_journal_coeditor_code           SJ2613
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m535
_journal_page_last               m536
_journal_paper_doi               10.1107/S1600536809013580
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni2 (C4 H2 O4) (O H)2 (C10 H9 N3)2], 2H2 O'
_chemical_formula_moiety         'C24 H22 N6 Ni2 O6, 2(H2 O)'
_chemical_formula_sum            'C24 H26 N6 Ni2 O8'
_chemical_formula_weight         643.92
_chemical_name_systematic
;<i>catena</i>-Poly[[[di-\m~2~hydroxido-bis[(di-2-pyridylamine)nickel(II)]]-\m-
fumarato]
 dihydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.545(4)
_cell_angle_beta                 71.103(4)
_cell_angle_gamma                75.785(4)
_cell_formula_units_Z            1
_cell_length_a                   8.135(2)
_cell_length_b                   8.834(3)
_cell_length_c                   10.015(3)
_cell_measurement_reflns_used    2216
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.24
_cell_volume                     634.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3238
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.547
_exptl_absorpt_correction_T_max  0.8362
_exptl_absorpt_correction_T_min  0.7272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2216
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0374P)^2^+0.2972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                1984
_reflns_number_total             2216
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2613.cif
_cod_data_source_block           I
_cod_original_cell_volume        634.3(3)
_cod_database_code               2221811
_cod_database_fobs_code          2221811