A three-dimensional host framework with small tetragonal and large hexagonal channels
Kim, Chong-Hyeak; Lee, Sueg-Geun; Suh, Il-Hwan; Acta Crystallographica Section C 55 (1999) 1238–1241; doi:10.1107/S0108270199004825

data_2008769
_publ_section_title
;
 A three-dimensional host framework with small tetragonal and large
 hexagonal channels
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1238
_journal_page_last               1241
_journal_paper_doi               10.1107/S0108270199004825
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cd3 (C1 N1)6 (C6 H13 N)2], C7 H8'
_chemical_formula_moiety         'C18 H26 Cd3 N8, C7 H8'
_chemical_formula_sum            'C25 H34 Cd3 N8'
_chemical_formula_weight         783.80
_chemical_name_systematic
;
[bis(cyclohexylamine)cadmium(II) bis{tricyanocadmate(II)}]-toluene (1/1)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.359(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0494(12)
_cell_length_b                   17.475(2)
_cell_length_c                   10.5357(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      4.70
_cell_volume                     1598.6(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996a)'
_computing_data_reduction        'SHELXTL (Siemens, 1996b)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3740
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.002
_exptl_absorpt_correction_T_max  0.571
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(Siemens, 1996a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      1.63
_exptl_crystal_density_method    'flotation in mesitylene/bromoform'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.558
_refine_ls_extinction_coef       0.0279(11)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2910
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.116
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0487P)^2^+1.0289P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.105
_refine_ls_wR_factor_obs         0.097
_reflns_number_observed          2301
_reflns_number_total             2910
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            da1061.cif
_cod_data_source_block           kim1
_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_cell_volume        1598.7(3)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2008769