Poly[diaqua(μ~2~-1,3-di-4-pyridylpropane-κ^2^<i>N</i>:<i>N</i>')(μ~2~-thiophene-2,5-dicarboxylato-κ^2^<i>O</i>:<i>O</i>')nickel(II)]: a two-dimensional bilayered coordination polymer
Han, Ke-Fei; Wang, Dan; Wang, Zhong-Ming; Acta Crystallographica Section E 63 (2007) m1333–m1334; doi:10.1107/S1600536807016212

data_2213578
_publ_section_title
;Poly[diaqua(\m~2~-1,3-di-4-pyridylpropane-\k^2^<i>N</i>:<i>N</i>')(\m~2~-thiophene-2,5-dicarboxylato-\k^2^<i>O</i>:<i>O</i>')nickel(II)]:
 a two-dimensional bilayered coordination polymer
;
_journal_coeditor_code           SK3112
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1333
_journal_page_last               m1334
_journal_paper_doi               10.1107/S1600536807016212
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C6 H2 O4 S) (C13 H14 N2) (H2 O)2]'
_chemical_formula_moiety         'C19 H20 N2 Ni O6 S'
_chemical_formula_sum            'C19 H20 N2 Ni O6 S'
_chemical_formula_weight         463.14
_chemical_name_systematic
;
Poly[diaqua(\m~2~-1,3-di-4-pyridylpropane-\k^2^N:N')(\m~2~-thiophene-
2,5-dicarboxylato-\k^2^O:O')nickel(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.94(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.024(2)
_cell_length_b                   11.828(2)
_cell_length_c                   16.780(6)
_cell_measurement_reflns_used    7838
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.02
_cell_volume                     1999.7(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2001)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 1997b) and MERCURY (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL97 and WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7838
_diffrn_reflns_theta_full        27.33
_diffrn_reflns_theta_max         27.33
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.8247
_exptl_absorpt_correction_T_min  0.7311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0469P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                3211
_reflns_number_total             4504
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3112.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213578
_cod_database_fobs_code          2213578