#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:31:31 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180266 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/52/7115221.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7115221
loop_
_publ_author_name
'Kitazawa, Takafumi'
_publ_section_title
;
 A new mineralomimetic Cd(CN)2 host framework which is intermediate
 between H- and L-cristobalite-like frameworks
;
_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       ω-2θ
_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/[σ²(Fo²)+(0.1140P)²+2.5258P] where P=(Fo²+2Fc²)/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
;
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 
;
_cod_database_code               7115221
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z'
'-x, y+1/2, -z'
'-y+1/4, -x+1/4, -z+3/4'
'y+1/4, x+3/4, -z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1, -z+1/2'
'-y+3/4, -x+3/4, -z+5/4'
'y+3/4, x+5/4, -z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z'
'x, -y-1/2, z'
'y-1/4, x-1/4, z-3/4'
'-y-1/4, -x-3/4, z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y, z+1/2'
'y+1/4, x+1/4, z-1/4'
'-y+1/4, -x-1/4, z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.111(2) 0.111(2) 0.042(2) 0.000 0.000 0.000
N1 0.117(15) 0.073(17) 0.067(13) 0.014(9) 0.000 0.000
C1 0.117(15) 0.073(17) 0.067(13) 0.014(9) 0.000 0.000
Br1 0.203(5) 0.160(4) 0.040(2) 0.000 0.000 0.000
C2 0.197(54) 0.197(54) 0.072(12) 0.006(21) -0.006(21) -0.042(45)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.0000 0.2500 0.3750 0.088(2) Uani 1 d S
N1 N 0.0000 0.4515(22) 0.4730(10) 0.086(6) Uani 0.50 d SP
C1 C 0.0000 0.4515(22) 0.4730(10) 0.086(6) Uani 0.50 d SP
Br1 Br 0.0000 0.2500 0.0304(2) 0.134(2) Uani 1 d SDU
C2 C 0.0644(51) 0.3144(51) -0.1250 0.156(35) Uani 0.50 d SPDU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Cd1 N1 0.0(8) 5 5
C1 Cd1 N1 115.9(5) 5 .
N1 Cd1 N1 115.9(5) 5 .
C1 Cd1 C1 115.9(5) 5 .
N1 Cd1 C1 115.9(5) 5 .
N1 Cd1 C1 0.0(8) . .
C1 Cd1 C1 97.2(10) 5 14_445
N1 Cd1 C1 97.2(10) 5 14_445
N1 Cd1 C1 115.9(5) . 14_445
C1 Cd1 C1 115.9(5) . 14_445
C1 Cd1 N1 97.2(10) 5 14_445
N1 Cd1 N1 97.2(10) 5 14_445
N1 Cd1 N1 115.9(5) . 14_445
C1 Cd1 N1 115.9(5) . 14_445
C1 Cd1 N1 0.0(10) 14_445 14_445
C1 Cd1 C1 115.9(5) 5 2
N1 Cd1 C1 115.9(5) 5 2
N1 Cd1 C1 97.2(10) . 2
C1 Cd1 C1 97.2(10) . 2
C1 Cd1 C1 115.9(5) 14_445 2
N1 Cd1 C1 115.9(5) 14_445 2
C1 Cd1 N1 115.9(5) 5 2
N1 Cd1 N1 115.9(5) 5 2
N1 Cd1 N1 97.2(10) . 2
C1 Cd1 N1 97.2(10) . 2
C1 Cd1 N1 115.9(5) 14_445 2
N1 Cd1 N1 115.9(5) 14_445 2
C1 Cd1 N1 0.0(10) 2 2
C1 N1 N1 0.0(15) 17_566 17_566
C1 N1 Cd1 176.1(24) 17_566 .
N1 N1 Cd1 176.1(24) 17_566 .
C1 C1 N1 0.0(15) 17_566 17_566
C1 C1 Cd1 176.1(24) 17_566 .
N1 C1 Cd1 176.1(24) 17_566 .
C2 Br1 C2 25.1(18) 2 20_565
C2 Br1 C2 25.1(18) 2 19
C2 Br1 C2 35.8(27) 20_565 19
C2 Br1 C2 35.8(27) 2 .
C2 Br1 C2 25.1(18) 20_565 .
C2 Br1 C2 25.1(18) 19 .
C2 C2 C2 90.0 19 20_565
C2 C2 C2 44.998(1) 19 2
C2 C2 C2 45.0 20_565 2
C2 C2 Br1 77.4(9) 19 5_554
C2 C2 Br1 77.4(9) 20_565 5_554
C2 C2 Br1 72.1(13) 2 5_554
C2 C2 Br1 77.4(9) 19 .
C2 C2 Br1 77.4(9) 20_565 .
C2 C2 Br1 72.1(13) 2 .
Br1 C2 Br1 144.2(27) 5_554 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 C1 2.181(15) 5
Cd1 N1 2.181(15) 5
Cd1 N1 2.181(15) .
Cd1 C1 2.181(15) .
Cd1 C1 2.181(15) 14_445
Cd1 N1 2.181(15) 14_445
Cd1 C1 2.181(15) 2
Cd1 N1 2.181(15) 2
N1 C1 1.12(3) 17_566
N1 N1 1.12(3) 17_566
C1 C1 1.12(3) 17_566
C1 N1 1.12(3) 17_566
Br1 C2 2.40(2) 2
Br1 C2 2.40(2) 20_565
Br1 C2 2.40(2) 19
Br1 C2 2.40(2) .
C2 C2 1.05(8) 19
C2 C2 1.05(8) 20_565
C2 C2 1.48(12) 2
C2 Br1 2.40(2) 5_554
