<i>catena</i>-Poly[[bis[μ-1,4-bis(1,2,4-triazol-1-ylmethyl)benzene-κ^2^<i>N</i>^4^:<i>N</i>^4'^]copper(I)] perchlorate]
Jin Lin; Gui-Ying Dong; Acta Crystallographica Section E 63 (2007) m1944–m1944; doi:10.1107/S1600536807029492

data_2214387
_publ_section_title
;<i>catena</i>-Poly[[bis[\m-1,4-bis(1,2,4-triazol-1-ylmethyl)benzene-\k^2^<i>N</i>^4^:<i>N</i>^4'^]copper(I)]
 perchlorate]
;
_journal_coeditor_code           SG2171
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1944
_journal_page_last               m1944
_journal_paper_doi               10.1107/S1600536807029492
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C12 H12 N6)] Cl O4'
_chemical_formula_moiety         'C12 H12 Cu N6 +, Cl O4 -'
_chemical_formula_sum            'C12 H12 Cl Cu N6 O4'
_chemical_formula_weight         403.28
_chemical_name_systematic
;
catena-Poly[[bis[\m-1,4-bis(1,2,4-triazol-1-ylmethyl)benzene-
\k^2^N^4^:N^4'^]copper(I)] perchlorate]
;
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 128.349(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.098(6)
_cell_length_b                   11.550(4)
_cell_length_c                   10.687(4)
_cell_measurement_reflns_used    670
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      3.22
_cell_volume                     1558.3(10)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4433
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_T_max  0.788000
_exptl_absorpt_correction_T_min  0.684346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1595
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+2.5014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                1106
_reflns_number_total             1595
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2171.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        1558.4(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214387