3,7,11,19,23,27-Hexaazatricyclo[27.3.1.1^13,17^]tetratriaconta-1(32),13,15,17(34),29(33),30-hexaene hexachloride tetrahydrate
Hai-Yan Liu; Guo-Hua Wei; Jian-Fang Ma; Acta Crystallographica Section E 64 (2008) o126–o126; doi:10.1107/S1600536807063064

data_2216983
_publ_section_title
;3,7,11,19,23,27-Hexaazatricyclo[27.3.1.1^13,17^]tetratriaconta-1(32),13,15,17(34),29(33),30-hexaene
 hexachloride tetrahydrate
;
_journal_coeditor_code           CI2525
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o126
_journal_page_last               o126
_journal_paper_doi               10.1107/S1600536807063064
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C28 H52 N6 6+, 6Cl -, 4H2 O'
_chemical_formula_moiety         'C28 H52 N6 6+, 6(Cl -), 4(H2 O)'
_chemical_formula_sum            'C28 H60 Cl6 N6 O4'
_chemical_formula_weight         757.52
_chemical_name_systematic
;
3,7,11,19,23,27-Hexaazatricyclo[27.3.1.1^13,17^]tetratriaconta-
1(32),13,15,17(34),29(33),30-hexaene hexachloride tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.841(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.012(7)
_cell_length_b                   7.469(2)
_cell_length_c                   17.329(7)
_cell_measurement_reflns_used    4594
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2014.0(13)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18546
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Higashi, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.145
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+0.1273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                2416
_reflns_number_total             4594
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2525.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:

'_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216983
_cod_database_fobs_code          2216983