Dichloro[<i>N</i>,<i>N</i>-dimethyl-1-(1-methyl-1<i>H</i>-tetrazol-5-yl-κ<i>N</i>^4^)methanamine-κ<i>N</i>]copper(II)
Ivashkevich, Dmitry O.; Lyakhov, Alexander S.; Voitekhovich, Sergei V.; Gaponik, Pavel N.; Acta Crystallographica Section C 58 (2002) m563–m564; doi:10.1107/S0108270102019431

data_2013057
_publ_section_title
Dichloro[<i>N</i>,<i>N</i>-dimethyl-1-(1-methyl-1<i>H</i>-tetrazol-5-yl-\k<i>N</i>^4^)methanamine-\k<i>N</i>]copper(II)
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m563
_journal_page_last               m564
_journal_paper_doi               10.1107/S0108270102019431
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu Cl2 (C5 N5 H11)]'
_chemical_formula_moiety         'C5 H11 Cl2 Cu N5'
_chemical_formula_sum            'C5 H11 Cl2 Cu N5'
_chemical_formula_weight         275.63
_chemical_name_systematic
;
Dichloro[N,N-dimethyl-1-(1-methyl-1H-tetrazol-5-yl-\kN^4^)methanamine-
\kN]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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 118.205(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.043(3)
_cell_length_b                   7.1948(13)
_cell_length_c                   18.048(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.9
_cell_measurement_theta_min      16.9
_cell_volume                     2064.7(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    '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     0.71069
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6427
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.595
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         6052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.059
_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^)+(0.0320P)^2^+4.2852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.115
_refine_ls_wR_factor_ref         0.122
_reflns_number_gt                4431
_reflns_number_total             6052
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1123.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        2064.7(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013057
_cod_database_fobs_code          2013057