<i>catena</i>-Poly[[bis(<i>cis</i>-1-<i>tert</i>-butyltetrazole-κ<i>N</i>^4^)copper(II)]-di-μ-chloro]
Ivashkevich, Dmitry O.; Degtyarik, Mikhail M.; Gaponik, Pavel N.; Lyakhov, Alexander S.; Acta Crystallographica Section C 58 (2002) m288–m289; doi:10.1107/S0108270102004754

data_2012719
_publ_section_title
<i>catena</i>-Poly[[bis(<i>cis</i>-1-<i>tert</i>-butyltetrazole-\k<i>N</i>^4^)copper(II)]-di-\m-chloro]
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m288
_journal_page_last               m289
_journal_paper_doi               10.1107/S0108270102004754
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu Cl2 (C5 H10 N4)2]'
_chemical_formula_moiety         'C10 H20 Cl2 Cu N8'
_chemical_formula_sum            'C10 H20 Cl2 Cu N8'
_chemical_formula_weight         386.78
_chemical_melting_point          413
_chemical_name_systematic
;
catena-Poly-[[bis(cis-1-tert-butyltetrazole-\kN^4^)copper(II)]-di-\m-chloro]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 108.57(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.389(3)
_cell_length_b                   7.1460(10)
_cell_length_c                   19.473(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      12.9
_cell_volume                     1766.1(7)
_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  0.039
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5383
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.545
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         5183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.043
_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^)+(0.0610P)^2^+1.2623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.117
_refine_ls_wR_factor_ref         0.127
_reflns_number_gt                4063
_reflns_number_total             5183
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1540.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1766.1(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012719
_cod_database_fobs_code          2012719