Two-Dimensional Open-Frame Host Structure of the Inclusion Compound [Cd(tenH)~2~{Ni(CN)~4~}~2~].4C~6~H~5~NH~2~ (ten = 1,4-Diazabicyclo[2.2.2]octane)
Yuge, H.; Iwamoto, T.; Acta Crystallographica Section C 51 (1995) 374–377; doi:10.1107/S0108270194009388

data_2003226
_publ_contact_author
;
   Prof. Dr. Toschitake Iwamoto
   Department of Chemistry,
   College of Arts and Sciences,
   The University of Tokyo,
   Komaba, Meguro, Tokyo 153,
   Japan
;
_publ_section_title
;
 Two-Dimensional Open-Frame Host Structure of the Inclusion Compound
 [Cd(tenH)~2~{Ni(CN)~4~}~2~].4C~6~H~5~NH~2~ (ten =
 1,4-Diazabicyclo[2.2.2]octane)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              374
_journal_page_last               377
_journal_paper_doi               10.1107/S0108270194009388
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C20 H26 Cd N12 Ni2 , 4C6 H7 N1'
_chemical_formula_sum            'C44 H54 Cd N16 Ni2'
_chemical_formula_weight         1036.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.24(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.537(2)
_cell_length_b                   10.615(3)
_cell_length_c                   21.101(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.45
_cell_measurement_theta_min      16.00
_cell_volume                     2358.3(9)
_computing_cell_refinement
;      MSC/AFC Diffractometer Control Software
       (Molecular Structure Corporation, 1987)
;
_computing_data_collection
;      MSC/AFC Diffractometer Control Software
       (Molecular Structure Corporation, 1987)
;
_computing_data_reduction        'SHELX-76 (Sheldrick, 1976)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELX-76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELX-76 (Sheldrick, 1976)'
_diffrn_measurement_device       'RIGAKU AFC-5R diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7697
_diffrn_reflns_theta_max         30.00
_diffrn_standards_decay_%        3.7
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.287
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_density_meas      1.47(1)
_exptl_crystal_density_method    'flotation in mesitylene-bromoform'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.369
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     397
_refine_ls_number_reflns         3654
_refine_ls_R_factor_obs          0.0417
_refine_ls_shift/esd_max         0.013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.00005F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0338
_reflns_number_observed          3654
_reflns_number_total             5554
_reflns_observed_criterion       >4\s(F)
_cod_data_source_file            ab1195.cif
_cod_data_source_block           ab1195
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F~o~)+0.00005F~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~)+0.00005F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2358.4(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003226