A new tribridged imidazolium cyclophane
Yuan, Yi; Zhou, Haibing; Jiang, Zhonlin; Yan, Jiaming; Xie, Rugang; Acta Crystallographica Section C 56 (2000) e34–e35; doi:10.1107/S0108270199016406

data_2010570
_publ_section_title
;
 A new tribridged imidazolium cyclophane
;
_journal_data_validation_number  IUC9900198
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e34
_journal_page_last               e35
_journal_paper_doi               10.1107/S0108270199016406
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C33 H39 N6 3+, 3Br 1-, 2H2 O'
_chemical_formula_sum            'C33 H43 Br3 N6 O2'
_chemical_formula_weight         795.46
_chemical_melting_point_gt       573
_chemical_name_common            none
_chemical_name_systematic
;
2,11,13,21,29,31-hexamethyl-5,16,24-triaza-8,19,27-triazoniaheptacyclo-
[10.10.6.1^1,3^.1^5,8^.1^10,14^.1^16,19^.1^24,27^]tritriaconta-
1,3(29),6,8(30),10,12,14(31),17,19(32),21,25,27(33)-dodecene tribromide
dihydrate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.855(2)
_cell_length_b                   17.306(3)
_cell_length_c                   10.607(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.44
_cell_measurement_theta_min      3.16
_cell_volume                     1648.9(6)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .022
_diffrn_reflns_av_sigmaI/netI    .0602
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3533
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        5.36
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.710
_exptl_absorpt_correction_T_max  .354
_exptl_absorpt_correction_T_min  .227
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SHELXTL; Siemems, 1994)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             808
_exptl_crystal_size_max          .56
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .28
_refine_diff_density_max         .409
_refine_diff_density_min         -.445
_refine_ls_extinction_coef       .0033(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2989
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      .884
_refine_ls_R_factor_all          .060
_refine_ls_R_factor_gt           .034
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0376P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .073
_reflns_number_gt                2006
_reflns_number_total             2989
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0198.cif
_cod_data_source_block           I
_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:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>573' was changed to
'573' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>573' was changed to
'573' - it should be numeric and without a unit
designator.

'_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        1648.9(5)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2010570
_cod_database_fobs_code          2010570