Chain structure of <i>catena</i>-poly[[bis[<i>cis</i>-1-(2,4,6-trimethylphenyl)tetrazole-κ<i>N</i>^4^]copper(II)]-di-μ-chloro]
Ivashkevich, Dmitry O.; Lyakhov, Alexander S.; Degtyarik, Mikhail M.; Gaponik, Pavel N.; Acta Crystallographica Section E 59 (2003) m14–m16; doi:10.1107/S1600536802022195

data_2202248
_publ_section_title
;Chain structure of
 <i>catena</i>-poly[[bis[<i>cis</i>-1-(2,4,6-trimethylphenyl)tetrazole-\k<i>N</i>^4^]copper(II)]-di-\m-chloro]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m14
_journal_page_last               m16
_journal_paper_doi               10.1107/S1600536802022195
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu Cl2 (C10 H12 N4)2]'
_chemical_formula_moiety         'C20 H24 Cl2 Cu N8'
_chemical_formula_sum            'C20 H24 Cl2 Cu N8'
_chemical_formula_weight         510.91
_chemical_name_systematic
;
catena-poly[[bis[cis-1-(2,4,6-trimethylphenyl)tetrazole-\kN^4^]copper(II)]-
di-\m-chloro]
;
_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                85.97(2)
_cell_angle_beta                 84.19(2)
_cell_angle_gamma                75.82(2)
_cell_formula_units_Z            2
_cell_length_a                   7.283(2)
_cell_length_b                   12.032(3)
_cell_length_c                   13.912(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.9
_cell_measurement_theta_min      15.5
_cell_volume                     1174.6(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)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_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'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6068
_diffrn_reflns_theta_full        27.6
_diffrn_reflns_theta_max         27.6
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.18
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   'y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.038
_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^)+(0.0674P)^2^+0.5007P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.108
_refine_ls_wR_factor_ref         0.121
_reflns_number_gt                4277
_reflns_number_total             5445
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6145.cif
_cod_data_source_block           I
_cod_database_code               2202248
_cod_database_fobs_code          2202248