<i>catena</i>-Poly[[[<i>cis</i>-bis(1-phenyltetrazole-κ<i>N</i>^4^)copper(II)]-di-μ-chloro] hemi(1-phenyltetrazole)]
Ivashkevich, Dmitry O.; Lyakhov, Alexander S.; Degtyarik, Mikhail M.; Gaponik, Pavel N.; Acta Crystallographica Section C 60 (2004) m368–m370; doi:10.1107/S0108270104014428

data_2014189
_publ_section_title
;<i>catena</i>-Poly[[[<i>cis</i>-bis(1-phenyltetrazole-\k<i>N</i>^4^)copper(II)]-di-\m-chloro]
 hemi(1-phenyltetrazole)]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m368
_journal_page_last               m370
_journal_paper_doi               10.1107/S0108270104014428
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu Cl2 (C7 H6 N4)2], 0.5C7 H6 N4'
_chemical_formula_moiety         'C14 H12 Cl2 Cu N6 , 0.5C7 H6 N4'
_chemical_formula_sum            'C17.5 H15 Cl2 Cu N10'
_chemical_formula_weight         499.84
_chemical_name_systematic
;
catena-Poly[[[bis(cis-4-phenyltetrazole-\kN^1^)copper(II)]-di-\m-chloro]
1-phenyltetrazole hemisolvate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.91(2)
_cell_angle_beta                 104.37(2)
_cell_angle_gamma                92.93(3)
_cell_formula_units_Z            2
_cell_length_a                   7.264(2)
_cell_length_b                   11.669(4)
_cell_length_c                   12.745(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.3
_cell_measurement_theta_min      20.5
_cell_volume                     1037.6(5)
_computing_cell_refinement       'R3m software'
_computing_data_collection       'R3m software Nicolet (1980)'
_computing_data_reduction        'R3m software'
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 1997) and PLATON
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
SHELXS97 (Sheldrick, 1997) and PLATON (Spek, 2003)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nicolet R3m four-circle diffractometer'
_diffrn_measurement_method       \w/2\q
_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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5185
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  0.7757
_exptl_absorpt_correction_T_min  0.5212
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.718
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4804
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+0.4065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                4296
_reflns_number_total             4804
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1625.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C17.50 H15 Cl2 Cu N10'
_cod_database_code               2014189
_cod_database_fobs_code          2014189