<i>catena</i>-Poly[[[diaquabis(5-chloropyridinium-2-olato-κ<i>O</i>)copper(II)]-μ-pyrazine-κ^2^<i>N</i>:<i>N</i>'] diperchlorate]
Yuan, Ji-Xin; Hu, Mao-Lin; Cheng, Ya-Qian; Chen, Li-Chun; Ng, Seik Weng; Acta Crystallographica Section C 58 (2002) m270–m272; doi:10.1107/S0108270102003852

data_2012664
_publ_section_title
;<i>catena</i>-Poly[[[diaquabis(5-chloropyridinium-2-olato-\k<i>O</i>)copper(II)]-\m-pyrazine-\k^2^<i>N</i>:<i>N</i>']
 diperchlorate]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m270
_journal_page_last               m272
_journal_paper_doi               10.1107/S0108270102003852
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Cu (C5 H4 Cl N O)2 (C4 H4 N2) (H2 O)2] (Cl O4)2'
_chemical_formula_moiety         'C14 H16 Cl2 Cu N4 O4 2+, 2Cl O4 1-'
_chemical_formula_sum            'C14 H16 Cl4 Cu N4 O12'
_chemical_formula_weight         637.65
_chemical_name_systematic
;catena-Poly[[[diaquabis(5-chloropyridinium-2-olato-\kO)copper(II)]-\m-pyrazine-
\k^2^N:N']
 diperchlorate]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.247(8)
_cell_length_b                   6.888(2)
_cell_length_c                   15.211(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     2327.5(12)
_computing_cell_refinement       'R3m Software'
_computing_data_collection       'R3m Software (Siemens, 1990)'
_computing_data_reduction        'R3m Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Siemens R3m four-circle'
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3006
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.590
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   'empirical via \y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.761
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2941
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0648P)^2^+3.7085P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                2251
_reflns_number_total             2941
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1367.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        2328.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012664
_cod_database_fobs_code          2012664