[1,5-Bis(1-methyl-1<i>H</i>-tetrazol-5-yl-κ<i>N</i>)-3-oxopentane-κ<i>O</i>]dichlorocopper(II)
Lyakhov, Alexander S.; Gaponik, Pavel N.; Voitekhovich, Sergei V.; Ivashkevich, Dmitry O.; Pytleva, Dariya S.; Ivashkevich, Ludmila S.; Acta Crystallographica Section C 57 (2001) 1374–1375; doi:10.1107/S0108270101014640

data_2012373
_publ_section_title
'[1,5-Bis(1-methyl-1<i>H</i>-tetrazol-5-yl-\k<i>N</i>)-3-oxopentane-\k<i>O</i>]dichlorocopper(II)'
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1374
_journal_page_last               1375
_journal_paper_doi               10.1107/S0108270101014640
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu Cl2 (C8 H14 N8 O)]'
_chemical_formula_moiety         'C8 H14 Cl2 Cu N8 O'
_chemical_formula_sum            'C8 H14 Cl2 Cu N8 O'
_chemical_formula_weight         372.71
_chemical_name_systematic
;
Dichloro[1,5-bis(1-methyl-1H-tetrazol-5-yl-N)-3-oxopentane-O]copper(II)
;
_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           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 108.54(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.566(2)
_cell_length_b                   13.611(3)
_cell_length_c                   12.633(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      13.7
_cell_volume                     1396.5(6)
_computing_cell_refinement       'R3m Software'
_computing_data_collection       'R3m Software (Nicolet, 1980)'
_computing_data_reduction        'R3m Software'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_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     .71069
_diffrn_reflns_av_R_equivalents  .020
_diffrn_reflns_av_sigmaI/netI    .021
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4477
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.955
_exptl_absorpt_correction_T_max  .859
_exptl_absorpt_correction_T_min  .407
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             756
_exptl_crystal_size_max          .56
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .08
_refine_diff_density_max         .59
_refine_diff_density_min         -.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         4095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          .040
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.6526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .088
_refine_ls_wR_factor_ref         .092
_reflns_number_gt                3547
_reflns_number_total             4095
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1343.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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012373
_cod_database_fobs_code          2012373