Poly[(dimethylformamide)(μ~4~-2,2'-sulfanediyldibenzoato)nickel(II)]
Xie, Jiang-Bo; Acta Crystallographica Section E 66 (2010) m368–; doi:10.1107/S1600536810007749

data_2225422
_publ_section_title
;
 Poly[(dimethylformamide)(\m~4~-2,2'-sulfanediyldibenzoato)nickel(II)]
;
_journal_coeditor_code           BG2334
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m368
_journal_paper_doi               10.1107/S1600536810007749
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C14 H8 O4 S) (C3 H7 N O)]'
_chemical_formula_moiety         'C34 H30 N2 Ni2 O10 S2'
_chemical_formula_sum            'C34 H30 N2 Ni2 O10 S2'
_chemical_formula_weight         808.12
_chemical_name_systematic
;
Poly[(dimethylformamide)(\m~4~-2,2'-sulfanediyldibenzoato)nickel(II)]
;
_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                67.2410(10)
_cell_angle_beta                 79.0410(11)
_cell_angle_gamma                71.7960(10)
_cell_formula_units_Z            1
_cell_length_a                   8.5196(2)
_cell_length_b                   10.5240(2)
_cell_length_c                   11.0138(3)
_cell_measurement_reflns_used    2701
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.34
_cell_measurement_theta_min      2.39
_cell_volume                     862.33(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11190
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_T_max  0.7940
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0295P)^2^+0.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                2553
_reflns_number_total             3350
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2334.cif
_cod_data_source_block           I
_cod_original_cell_volume        862.33(3)
_cod_database_code               2225422
_cod_database_fobs_code          2225422