μ-Chloro-1:2κ^2^<i>Cl</i>-trichloro-2κ^3^<i>Cl</i>-(2,4-dimethyl-5,8-diazadec-4-ene-2,10-diamine-1κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')copper(II)zinc(II)
Gladkikh, O. P.; Curtis, N. F.; Heath, S. L.; Acta Crystallographica Section C 53 (1997) 197–200; doi:10.1107/S0108270196013108

data_2005955
_publ_section_title
\m-Chloro-1:2\k^2^<i>Cl</i>-trichloro-2\k^3^<i>Cl</i>-(2,4-dimethyl-5,8-diazadec-4-ene-2,10-diamine-1\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')copper(II)zinc(II)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              197
_journal_page_last               200
_journal_paper_doi               10.1107/S0108270196013108
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu Zn Cl4 (C10 H24 N4)]'
_chemical_formula_sum            'C10 H24 Cl4 Cu N4 Zn'
_chemical_formula_weight         471.04
_chemical_name_systematic
;
(2,4-dimethyl-5,8-diazadeca-4-ene-2,10-diamine)copper(II)
tetrachlorozincate(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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.573(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.828(1)
_cell_length_b                   19.741(2)
_cell_length_c                   10.259(1)
_cell_measurement_reflns_used    7753
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.15
_cell_volume                     1837.9(3)
_computing_cell_refinement       'local program (Clegg, 1996)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XPMA (Zsolnai, 1994)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    SHELXTL/PC
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11318
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        'not relevant'
_diffrn_standards_interval_count 'not relevant'
_diffrn_standards_interval_time  'not relevant'
_diffrn_standards_number         'not relevant'
_exptl_absorpt_coefficient_mu    3.038
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type
'semi-empirical (SHELXTL/PC; Sheldrick, 1994)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.693
_refine_ls_extinction_coef       0.00061(11)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.129
_refine_ls_goodness_of_fit_obs   1.142
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_restrained_S_obs      1.142
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_obs          0.0283
_refine_ls_shift/esd_max         -0.014
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0168P)^2^+2.1665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0650
_refine_ls_wR_factor_obs         0.0597
_reflns_number_observed          3747
_reflns_number_total             4195
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1120.cif
_cod_data_source_block           cudiena
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0168P)^2^+2.1665P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0168P)^2^+2.1665P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1838.0(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C10 H24 Cl4 Cu1 N4 Zn1'
_cod_database_code               2005955