Bromure de Benzododécinium Monohydraté
Rodier, N.; Dugué, J.; Céolin, R.; Baziard-Mouysset, G.; Stigliani, J.-L.; Payard, M.; Acta Crystallographica Section C 51 (1995) 954–956; doi:10.1107/S0108270194014435

data_2003502
_publ_section_title
;
 Bromure de Benzodod\'ecinium Monohydrat\'e
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              954
_journal_page_last               956
_journal_paper_doi               10.1107/S0108270194014435
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;\'evaporation d'une solution dans
l'\'ethanol
;
_chemical_formula_moiety         'C21 H38 N 1+ , Br 1-, H2 O'
_chemical_formula_sum            'C21 H40 Br N O'
_chemical_formula_weight         402.5
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                95.19(3)
_cell_angle_beta                 95.14(3)
_cell_angle_gamma                113.90(4)
_cell_formula_units_Z            2
_cell_length_a                   8.261(4)
_cell_length_b                   8.847(4)
_cell_length_c                   17.807(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292
_cell_measurement_theta_max      12.55
_cell_measurement_theta_min      5.65
_cell_volume                     1173.5(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2176
_diffrn_reflns_theta_max         20
_diffrn_standards_decay_%        -8.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.74
_exptl_absorpt_correction_type   'empirique (DIFABS; Walker & Stuart,1983)'
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       parall\'el\'epip\`ede
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.42(7)
_refine_diff_density_min         -0.40(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.67
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1118
_refine_ls_R_factor_obs          0.068
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/({[F^2^+2F\s(F)]^1/2^-F}^2^+1)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          1118
_reflns_number_total             2176
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            pa1146.cif
_cod_data_source_block           pa1146a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/({[F^2^+2F\s(F)]^1/2^-F}^2^+1)' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/({[F^2^+2F\s(F)]^1/2^-F}^2^+1)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1174(2)
_cod_database_code               2003502