Tris(trimethylphenylammonium) hexaiodotricuprate(I)
Hu, Guozhi; Holt, Elizabeth M.; Acta Crystallographica Section C 50 (1994) 1576–1578; doi:10.1107/S0108270194004002

data_2010085
_publ_section_title
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 Tris(trimethylphenylammonium) hexaiodotricuprate(I)
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1576
_journal_page_last               1578
_journal_paper_doi               10.1107/S0108270194004002
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C27 H42 Cu3 I6 N3'
_chemical_formula_structural     'C27 H42 Cu3 I6 N3'
_chemical_formula_sum            'C27 H42 Cu3 I6 N3'
_chemical_formula_weight         1360.7
_chemical_name_systematic
' tris(trimethylphenylammonium) hexaiodotricuprate(I)'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   26.364(2)
_cell_length_b                   15.055(2)
_cell_length_c                   10.0270(10)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.5
_cell_volume                     3979.8(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_molecular_graphics    XP
_computing_publication_material  SHELXL86
_computing_structure_refinement  SHELXL86
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens P4 4-circle diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0350
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4605
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         3.5
_diffrn_standards_decay_%        .000
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.263
_exptl_absorpt_correction_T_max  .0548
_exptl_absorpt_correction_T_min  .0246
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.271
_exptl_crystal_description       rhombohedron
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .4
_refine_diff_density_max         .65
_refine_diff_density_min         -.79
_refine_ls_extinction_coef       .000100(10)
_refine_ls_extinction_method     SHELXS86
_refine_ls_goodness_of_fit_obs   .91
_refine_ls_hydrogen_treatment    'H atoms refined using a riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         1759
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .0945
_refine_ls_R_factor_obs          .0426
_refine_ls_shift/esd_max         .070
_refine_ls_shift/esd_mean        .007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0006F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0578
_refine_ls_wR_factor_obs         .0446
_reflns_number_observed          1759
_reflns_number_total             3439
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            br1076.cif
_cod_data_source_block           holt_compound_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F)+0.0006F^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)+0.0006F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        3979.7(6)
_cod_database_code               2010085