#------------------------------------------------------------------------------
#$Date: 2017-07-12 07:43:39 +0300 (Wed, 12 Jul 2017) $
#$Revision: 198666 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/86/7228678.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_7228678
loop_
_publ_author_name
'Liu, Zhanning'
'Liu, Chenxi'
'Li, Qiang'
'Chen, Jun'
'Xing, Xianran'
_publ_section_title
;
 Spring-like Motion Caused Large Anisotropic Thermal Expansion in
 Nonporous M(eim)2 (M=Zn, Cd)
;
_journal_name_full               'Phys. Chem. Chem. Phys.'
_journal_paper_doi               10.1039/C7CP03937A
_journal_year                    2017
_chemical_formula_sum            'C5 H7 Cd0.5 N2'
_chemical_formula_weight         151.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1ny9kg
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-06-07 deposited with the CCDC.
2017-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   8.69480(10)
_cell_length_b                   8.69480(10)
_cell_length_c                   13.6675(3)
_cell_measurement_reflns_used    3742
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      67.0231
_cell_measurement_theta_min      3.2308
_cell_volume                     894.83(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5031
_diffrn_reflns_theta_full        67.13
_diffrn_reflns_theta_max         67.13
_diffrn_reflns_theta_min         5.88
_exptl_absorpt_coefficient_mu    14.450
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.39170
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.446
_refine_diff_density_min         -2.147
_refine_diff_density_rms         0.244
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1073
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0651P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                1068
_reflns_number_total             1073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cp03937a2.cif
_cod_data_source_block           250
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P3(2)21
_cod_original_formula_sum        'C5 H7 Cd0.50 N2'
_cod_database_code               7228678
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -z'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd -0.53447(4) -0.53447(4) -0.5000 0.01070(18) Uani 1 2 d SD
N2 N -0.4248(5) -0.3355(4) -0.6171(2) 0.0185(8) Uani 1 1 d D
N1 N -0.5998(5) -0.7756(5) -0.5841(3) 0.0156(8) Uani 1 1 d .
C5 C -0.2485(6) -0.2192(7) -0.6331(4) 0.0231(12) Uani 1 1 d .
H5 H -0.1551 -0.2090 -0.5952 0.028 Uiso 1 1 calc R
C1 C -0.5115(6) -0.3053(6) -0.6887(3) 0.0160(9) Uani 1 1 d .
C2 C -0.7084(7) -0.4076(8) -0.7021(4) 0.0325(13) Uani 1 1 d .
H2A H -0.7627 -0.4691 -0.6415 0.039 Uiso 1 1 calc R
H2B H -0.7499 -0.3247 -0.7147 0.039 Uiso 1 1 calc R
C4 C -0.2330(6) -0.1211(7) -0.7139(4) 0.0198(10) Uani 1 1 d .
H4 H -0.1273 -0.0322 -0.7405 0.024 Uiso 1 1 calc R
C3 C -0.7695(11) -0.5397(12) -0.7829(6) 0.070(3) Uani 1 1 d .
H3A H -0.7138 -0.4809 -0.8429 0.105 Uiso 1 1 calc R
H3B H -0.8960 -0.5950 -0.7895 0.105 Uiso 1 1 calc R
H3C H -0.7379 -0.6285 -0.7685 0.105 Uiso 1 1 calc R
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 0.0121(2) 0.0121(2) 0.0048(3) -0.00005(7) 0.00005(7) 0.00379(17)
N2 0.017(2) 0.0211(18) 0.015(2) 0.0063(15) 0.0001(15) 0.0074(16)
N1 0.0143(18) 0.0169(19) 0.0114(18) -0.0046(15) 0.0010(14) 0.0047(14)
C5 0.009(2) 0.033(3) 0.022(2) 0.013(2) 0.0005(18) 0.007(2)
C1 0.013(2) 0.016(3) 0.015(2) 0.0010(18) 0.0006(18) 0.004(2)
C2 0.017(3) 0.034(3) 0.038(3) 0.012(3) -0.003(2) 0.007(2)
C4 0.009(2) 0.024(2) 0.022(2) 0.0103(19) 0.0024(17) 0.0046(18)
C3 0.051(5) 0.064(5) 0.042(4) -0.004(4) -0.018(3) -0.011(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
N2 Cd1 N2 104.6(2) . 6_554
N2 Cd1 N1 124.52(16) . 6_554
N2 Cd1 N1 99.97(15) 6_554 6_554
N2 Cd1 N1 99.97(15) . .
N2 Cd1 N1 124.52(16) 6_554 .
N1 Cd1 N1 105.5(2) 6_554 .
C1 N2 C5 105.7(3) . .
C1 N2 Cd1 128.5(3) . .
C5 N2 Cd1 125.7(3) . .
C1 N1 C4 105.6(4) 5_443 5_443
C1 N1 Cd1 125.2(3) 5_443 .
C4 N1 Cd1 122.7(3) 5_443 .
C4 C5 N2 108.4(4) . .
N2 C1 N1 112.0(4) . 5_453
N2 C1 C2 124.2(4) . .
N1 C1 C2 123.8(4) 5_453 .
C3 C2 C1 114.2(6) . .
C5 C4 N1 108.2(4) . 5_453
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.1943(18) .
Cd1 N2 2.1943(18) 6_554
Cd1 N1 2.202(4) 6_554
Cd1 N1 2.202(4) .
N2 C1 1.339(6) .
N2 C5 1.367(6) .
N1 C1 1.341(6) 5_443
N1 C4 1.371(6) 5_443
C5 C4 1.360(7) .
C1 N1 1.341(6) 5_453
C1 C2 1.495(7) .
C2 C3 1.487(10) .
C4 N1 1.371(6) 5_453
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 Cd1 N2 C1 -155.6(5) 6_554 .
N1 Cd1 N2 C1 -42.3(5) 6_554 .
N1 Cd1 N2 C1 74.5(4) . .
N2 Cd1 N2 C5 26.8(4) 6_554 .
N1 Cd1 N2 C5 140.2(4) 6_554 .
N1 Cd1 N2 C5 -103.0(4) . .
N2 Cd1 N1 C1 50.6(4) . 5_443
N2 Cd1 N1 C1 -65.0(4) 6_554 5_443
N1 Cd1 N1 C1 -179.2(4) 6_554 5_443
N2 Cd1 N1 C4 -96.9(4) . 5_443
N2 Cd1 N1 C4 147.5(4) 6_554 5_443
N1 Cd1 N1 C4 33.4(3) 6_554 5_443
C1 N2 C5 C4 0.2(6) . .
Cd1 N2 C5 C4 178.2(4) . .
C5 N2 C1 N1 -0.2(6) . 5_453
Cd1 N2 C1 N1 -178.2(3) . 5_453
C5 N2 C1 C2 177.8(5) . .
Cd1 N2 C1 C2 -0.1(7) . .
N2 C1 C2 C3 -103.8(7) . .
N1 C1 C2 C3 74.1(8) 5_453 .
N2 C5 C4 N1 -0.1(6) . 5_453
