Bis(tetrapropylammonium) hexachlorodicuprate(II)
Hu, Guozhi; Holt, Elizabeth M.; Acta Crystallographica Section C 50 (1994) 1212–1214; doi:10.1107/S0108270194001551

data_2009935
_publ_section_title
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 Bis(tetrapropylammonium) hexachlorodicuprate(II)
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1212
_journal_page_last               1214
_journal_paper_doi               10.1107/S0108270194001551
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C24 H56 N2,Cl6 Cu2 '
_chemical_formula_sum            'C24 H56 Cl6 Cu2 N2'
_chemical_formula_weight         712.47
_chemical_name_common
;
    bis(tetrapropylammonium) hexachlorodicuprate(II)
;
_chemical_name_systematic
;
        bis(tetrapropylammonium) hexachlorodicuprate(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'SHELXL-93 (Sheldrick, 1993)'
_cell_angle_alpha                100.120(10)
_cell_angle_beta                 106.37(2)
_cell_angle_gamma                113.30(2)
_cell_formula_units_Z            1
_cell_length_a                   9.368(2)
_cell_length_b                   9.382(2)
_cell_length_c                   11.881(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.690
_cell_measurement_theta_min      12.107
_cell_volume                     869.9(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-93(Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 4-circle diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0225
_diffrn_reflns_av_sigmaI/netI    .0406
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4238
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        .01
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.707
_exptl_absorpt_correction_T_max  .967
_exptl_absorpt_correction_T_min  .720
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       rhombohedron
_exptl_crystal_F_000             374
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .604
_refine_diff_density_min         -.398
_refine_ls_extinction_coef       .0000(12)
_refine_ls_extinction_method     'SHELXL-93(Sheldrick, 1994)'
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_hydrogen_treatment
'H-atom parameters refined using a riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          .0845
_refine_ls_R_factor_obs          .0467
_refine_ls_shift/esd_max         .269
_refine_ls_shift/esd_mean        .006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+1.4540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1300
_refine_ls_wR_factor_obs         .1040
_reflns_number_observed          2674
_reflns_number_total             3992
_reflns_observed_criterion       >4sigma(F)
_cod_data_source_file            br1067.cif
_cod_data_source_block           holtcompound1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' calc
w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+1.4540P] 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^)+(0.0326P)^2^+1.4540P] 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        869.9(3)
_cod_database_code               2009935