Di-μ-chloro-bis{chloro[2-(<i>N</i>-propylaminomethyl)pyridine-<i>N</i>,<i>N</i>']copper(II)}
Wahnon, D.; Keith, C.; Chin, J.; Hynes, R. C.; Acta Crystallographica Section C 52 (1996) 1877–1879; doi:10.1107/S0108270196003459

data_2005213
_publ_section_title
Di-\m-chloro-bis{chloro[2-(<i>N</i>-propylaminomethyl)pyridine-<i>N</i>,<i>N</i>']copper(II)}
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1877
_journal_page_last               1879
_journal_paper_doi               10.1107/S0108270196003459
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu2 Cl4 (C9 H14 N2)2]'
_chemical_formula_moiety         'C18 H28 Cl4 Cu2 N4'
_chemical_formula_sum            'C18 H28 Cl4 Cu2 N4'
_chemical_formula_weight         569.35
_chemical_name_systematic
;
   Di-\m-chloro-bis[chloro(2-(N-propylaminomethyl)pyridine)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'
_cell_angle_alpha                90
_cell_angle_beta                 90.30(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.080(2)
_cell_length_b                   10.007(1)
_cell_length_c                   16.482(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      17.50
_cell_volume                     1167.7(4)
_computing_cell_refinement       'TEXSAN TEXRAY'
_computing_data_collection
'TEXSAN TEXRAY (Molecular Structure Corporation, 1992)'
_computing_data_reduction        'NRCVAX DATRD2 (Gabe et al., 1989)'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC-6    '
_diffrn_measurement_method       '\w/2\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1920
_diffrn_reflns_theta_max         22.43
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.30
_exptl_absorpt_correction_T_max  0.6339
_exptl_absorpt_correction_T_min  0.5952
_exptl_absorpt_correction_type
'\y scans (Gabe, Le Page, Charland, Lee & White, 1989)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.55
_refine_ls_hydrogen_treatment    'H atom parameters not refined'
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1178
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.00005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.032
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          1178
_reflns_number_total             1484
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            bk1213.cif
_cod_data_source_block           CHIN1
_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 'none' 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 '1/[\s^2^(F)+0.00005F^2^]' 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^(F)+0.00005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1167.8(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H28 Cl4 Cu2 N4 '
_cod_database_code               2005213