A new mineralomimetic Cd(CN)2 host framework which is intermediate between H- and L-cristobalite-like frameworks
Kitazawa, Takafumi; Chemical Communications  (1999) 891–; doi:10.1039/a901613i

data_7115221
_publ_section_title
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 A new mineralomimetic Cd(CN)2 host framework which is intermediate
 between H- and L-cristobalite-like frameworks
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_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              891
_journal_paper_doi               10.1039/a901613i
_journal_year                    1999
_chemical_formula_sum            'C4 H4 Br2 Cd N2'
_chemical_formula_weight         352.31
_chemical_name_common            'Cadmium Cyanide 1,2-Dibromoethane'
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.116(5)
_cell_length_b                   8.116(5)
_cell_length_c                   14.721(5)
_cell_measurement_reflns_used    24?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      10.0
_cell_volume                     969.7(9)
_computing_cell_refinement       'MSC/AFC Diffractometer'
_computing_data_collection       'MSC/AFC Diffractometer'
_computing_data_reduction        teXsan
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            322
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        -0.02
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.423
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.413
_exptl_crystal_density_meas      2.40
_exptl_crystal_density_method    'solvent flotaion'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.296
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         322
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.103
_refine_ls_restrained_S_obs      1.404
_refine_ls_R_factor_all          0.1775
_refine_ls_R_factor_obs          0.0629
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1140P)^2^+2.5258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2436
_refine_ls_wR_factor_obs         0.1757
_reflns_number_observed          120
_reflns_number_total             322
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901613i.txt
_cod_data_source_block           Cd(CN)2.CH2BrCH2Br
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1140P)^2^+2.5258P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1140P)^2^+2.5258P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7115221