<i>trans</i>-Dichlorobis(1-ethyltetrazole-<i>N</i>^4^)copper(II)
Virovets, A. V.; Podberezskaya, N. V.; Lavrenova, L. G.; Bikzhanova, G. A.; Acta Crystallographica Section C 51 (1995) 1084–1087; doi:10.1107/S0108270194013429

data_2003613
_publ_section_title
;
 <i>trans</i>-Dichlorobis(1-ethyltetrazole-<i>N</i>^4^)copper(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1084
_journal_page_last               1087
_journal_paper_doi               10.1107/S0108270194013429
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     'C6 H12 Cl2 Cu N8'
_chemical_formula_moiety         'C6 H12 Cl2 Cu N8'
_chemical_formula_structural     'Cu (N4 C H C2 H5)2 Cl2'
_chemical_formula_sum            'C6 H12 Cl2 Cu N8'
_chemical_formula_weight         330.68
_chemical_melting_point          210.0
_chemical_name_common            di-chloro-bis(1-ethyltetrazole)copper(II)
_chemical_name_systematic
;
 trans-di-chloro-bis(1-ethyltetrazole-N^4^)copper(II)
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.39(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.247(3)
_cell_length_b                   6.769(1)
_cell_length_c                   7.302(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      12
_cell_volume                     624.8(2)
_computing_cell_refinement
;
P2~1~ from the XTL disk system (Syntex, 1973)
;
_computing_data_collection
;
Recentering \q/2\q Collection Program from the
XTL tape system (Syntex, 1973)
;
_computing_data_reduction
;
TAPER from the XTL disk system (Syntex, 1973)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q/2q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            984
_diffrn_reflns_theta_max         56.93
_diffrn_reflns_theta_min         3.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.364
_exptl_absorpt_correction_T_max  0.59446
_exptl_absorpt_correction_T_min  0.08212
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       plate
_exptl_crystal_F_000             334
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.655
_refine_diff_density_min         -1.252
_refine_ls_extinction_coef       0.0099(22)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_obs          0.0611
_refine_ls_shift/esd_max         0.654
_refine_ls_shift/esd_mean        0.115
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.1315P)^2^ + 0.8672P]
  where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1663
_refine_ls_wR_factor_obs         0.1636
_reflns_number_observed          783
_reflns_number_total             839
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            vs1015.cif
_cod_data_source_block           structure
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003613