Bis[5,5-dichloro-4,6-dioxo-3,7-diaza-1,9-nonanediylbis(dimethylammonium)] Tetrachlorohexa-μ-chloro-μ~4~-oxo-tetracuprate(II)
Jackson, G. E.; Voyé, A.; Bourne, S. A.; Acta Crystallographica Section C 52 (1996) 1907–1908; doi:10.1107/S0108270196002764

data_2005282
_publ_section_title
;
 Bis[5,5-dichloro-4,6-dioxo-3,7-diaza-1,9-nonanediylbis(dimethylammonium)]
 Tetrachlorohexa-\m-chloro-\m~4~-oxo-tetracuprate(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1907
_journal_page_last               1908
_journal_paper_doi               10.1107/S0108270196002764
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C11 H24 Cl2 N4 O2)2 [Cu4 O Cl10]'
_chemical_formula_moiety         '2C11 H24 Cl2 N4 O2 , Cu4 O Cl10'
_chemical_formula_sum            'C22 H48 Cl14 Cu4 N8 O5'
_chemical_formula_weight         1255.2
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 99.61(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.405(2)
_cell_length_b                   15.805(2)
_cell_length_c                   20.644(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      16
_cell_volume                     4634.1(14)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1988)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1978)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3708
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        5.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.66
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type
'empirical, \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.28
_refine_diff_density_min         0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3209
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.538/[\s^2^(F)+0.001163F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          3209
_reflns_number_total             3658
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1210.cif
_cod_data_source_block           na1210a
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1.538/[\s^2^(F)+0.001163F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1.538/[\s^2^(F)+0.001163F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4634(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005282