Poly[μ~2~-<i>trans</i>-1,2-di-4-pyridylethylene-κ^2^<i>N</i>:<i>N</i>'-μ~2~-sulfato-κ^2^<i>O</i>:<i>O</i>'-zinc(II)]
Yi-Cheng Shen; Zhao-Ji Li; Ye-Yan Qin; Yuan-Gen Yao; Acta Crystallographica Section C 63 (2007) m135–m136; doi:10.1107/S0108270107007123

data_2015892
_publ_section_title
Poly[\m~2~-<i>trans</i>-1,2-di-4-pyridylethylene-\k^2^<i>N</i>:<i>N</i>'-\m~2~-sulfato-\k^2^<i>O</i>:<i>O</i>'-zinc(II)]
_journal_coeditor_code           GA3040
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m135
_journal_page_last               m136
_journal_paper_doi               10.1107/S0108270107007123
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (S1 O4) (C12 H10 N2)]'
_chemical_formula_moiety         'C12 H10 N2 O4 S Zn'
_chemical_formula_sum            'C12 H10 N2 O4 S Zn'
_chemical_formula_weight         343.68
_chemical_name_systematic
;
Poly[\m~2~-trans-1,2-di-4-pyridylethylene-\k^2^N:N'-\m~2~-sulfato-
\k^2^O:O'-zinc(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.388(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9322(2)
_cell_length_b                   15.3739(5)
_cell_length_c                   16.4044(5)
_cell_measurement_reflns_used    245
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.49
_cell_volume                     1242.82(7)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP in SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5508
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_T_max  0.8000
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0356P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                1106
_reflns_number_total             1553
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3040.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015892
_cod_database_fobs_code          2015892