A novel three-dimensional coordination polymer constructed from pyrazine and copper(I): poly[[copper(I)-di-μ~2~-pyrazine-κ^4^<i>N</i>:<i>N</i>'] 3,5-dicarboxybenzenesulfonate monohydrate]
Guo, Hong-Xu; Weng, Wen; Li, Xi-Zhong; Liang, Min; Zheng, Cai-Qing; Acta Crystallographica Section C 64 (2008) m314–m316; doi:10.1107/S0108270108025900

data_2016773
_publ_section_title
;
 A novel three-dimensional coordination polymer constructed from
 pyrazine and copper(I):
 poly[[copper(I)-di-\m~2~-pyrazine-\k^4^<i>N</i>:<i>N</i>']
 3,5-dicarboxybenzenesulfonate monohydrate]
;
_journal_coeditor_code           SF3085
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m314
_journal_page_last               m316
_journal_paper_doi               10.1107/S0108270108025900
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C4 H4 N2)2] (C8 H5 O7 S), H2 O'
_chemical_formula_moiety         'C8 H8 Cu N4 +, C8 H5 O7 S -, H2 O'
_chemical_formula_sum            'C16 H15 Cu N4 O8 S'
_chemical_formula_weight         486.94
_chemical_name_systematic
;
poly[[copper(I)-di-\m~2~-pyrazine-\k^4^N:N']
3,5-dicarboxybenzenesulfonate monohydrate]
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.124(2)
_cell_length_b                   15.709(3)
_cell_length_c                   11.337(2)
_cell_measurement_reflns_used    17722
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.20
_cell_volume                     1899.7(7)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17404
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4323
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0488
_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^)+(0.043P)^2^+1.528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                2960
_reflns_number_total             4323
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3085.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_cell_volume        1899.7(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016773
_cod_database_fobs_code          2016773