New Inclusion Compounds of Selenourea with Tetraethyl- and Tetra-<i>n</i>-propylammonium Halides
Li, Q.; Mak, T. C. W.; Acta Crystallographica Section B 53 (1997) 262–271; doi:10.1107/S010876819601292X

data_2101825
_publ_section_title
;
 New Inclusion Compounds of Selenourea with Tetraethyl- and
 Tetra-<i>n</i>-propylammonium Halides
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              262
_journal_page_last               271
_journal_paper_doi               10.1107/S010876819601292X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '(C3 H7 )4 N 1+, Br 1-, 3(N H2 ) C Se'
_chemical_formula_sum            'C15 H40 Br N7 Se3'
_chemical_formula_weight         635.3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 112.45(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.309(4)
_cell_length_b                   13.807(3)
_cell_length_c                   11.577(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     2704.8(11)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.169
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4828
_diffrn_reflns_theta_max         25
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   '\y scans (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.97
_refine_ls_extinction_coef       '\c = 0.00100'
_refine_ls_extinction_method
'F~corr~ = F~c~(1 + 0.002\cF~c~^2^/sin2\q)^-1/4^'
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    'H atoms riding with C-H = 0.96, N-H 0.90 \%A'
_refine_ls_number_parameters     234
_refine_ls_number_reflns         1592
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0004|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          1592
_reflns_number_total             3464
_reflns_observed_criterion       |F~o~|>4\s(|F~o~|)
_cod_data_source_file            hr0033.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0004|F~o~|^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~o~) + 0.0004|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2705.0(10)
_cod_original_formula_sum        'C15 H40 Br1 N7 Se3'
_cod_database_code               2101825