Bis(2,4-dimorpholino-6-phenyl-1,3,5-oxadiazinium) hexachlorodicuprate
Kivikoski, Jussi; Fernández, Vicente; Howard, Judith A.K.; Hartung, Jürgen; Acta Crystallographica Section C 50 (1994) 1886–1888; doi:10.1107/S0108270194007572

data_2010322
_publ_section_title
;
 Bis(2,4-dimorpholino-6-phenyl-1,3,5-oxadiazinium) hexachlorodicuprate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1886
_journal_page_last               1888
_journal_paper_doi               10.1107/S0108270194007572
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '2C17 H21 N4 O3 1+, Cu2 Cl6 2-'
_chemical_formula_sum            'C34 H42 Cl6 Cu2 N8 O6'
_chemical_formula_weight         998.6
_chemical_name_systematic
;
Bis[2,4-dimorpholino-6-phenyl-1,3,5-oxadiazinium] hexachlorodicuprate
;
_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_type_scat_source
'International Tables for X-ray Crystallography (Vol. IV, Table 2.2B)'
_cell_angle_alpha                90.000
_cell_angle_beta                 99.26(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   8.384(4)
_cell_length_b                   17.147(4)
_cell_length_c                   14.889(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      7
_cell_measurement_theta_min      4
_cell_volume                     2112.6(13)
_diffrn_measurement_device       'Rigaku AFC6S 4-circle diffractometer'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_number            3851
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.88
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.14
_exptl_crystal_description       'square rod'
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.656
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         1774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_obs      0.6564
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          1774
_reflns_number_total             3708
_reflns_observed_criterion       >1.5\s(I)
_cod_data_source_file            mu1126.cif
_cod_data_source_block           F5
_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 
;
_cod_original_cell_volume        2112.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010322