#------------------------------------------------------------------------------
#$Date: 2016-08-16 18:16:12 +0200 (mar 16 de ago de 2016) $
#$Revision: 185827 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/91/7119152.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_7119152
loop_
_publ_author_name
'Hanke, Felix'
'Hindley, Sarah'
'Jones, Anthony C.'
'Steiner, Alexander'
_publ_section_title
;
 The solid state structures of the high and low temperature phases of
 dimethylcadmium
;
_journal_issue                   66
_journal_name_full               'Chemical Communications'
_journal_page_first              10144
_journal_paper_doi               10.1039/C6CC05851E
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C2 H6 Cd'
_chemical_formula_sum            'C2 H6 Cd'
_chemical_formula_weight         142.47
_chemical_melting_point          270
_chemical_name_common            α-Diemthylcadmium
_chemical_name_systematic        α-Diemthylcadmium
_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.195(7)
_cell_length_b                   7.195(7)
_cell_length_c                   4.118(4)
_cell_measurement_reflns_used    261
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      49.840
_cell_measurement_theta_min      8.035
_cell_volume                     213.2(4)
_computing_cell_refinement       'Bruker Apex'
_computing_data_collection       'Bruker Apex'
_computing_data_reduction        'Bruker Apex'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            540
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.919
_diffrn_reflns_theta_min         4.005
_diffrn_source                   sealed-tube
_exptl_absorpt_coefficient_mu    4.884
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.2024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_description       cylindrical
_exptl_crystal_F_000             132
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.030(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         135
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0702
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                86
_reflns_number_total             135
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Me2Cd-a.cif
_cod_data_source_block           Me2Cd-a
_cod_original_cell_volume        213.2(5)
_cod_database_code               7119152
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/2'
'-x, -y, z'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'y-1/2, -x-1/2, -z-1/2'
'x, y, -z'
'-y-1/2, x-1/2, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-y, -x, z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.0000 0.0000 0.0555(6) Uani 1 8 d DS T P . .
C1 C 0.20640(17) 0.20640(17) 0.0838(4) 0.073(4) Uiso 0.5 2 d DS . P . .
H1A H 0.22296(19) 0.22296(19) 0.3133(4) 0.110 Uiso 0.5 2 d DS U P . .
H1B H 0.16754(17) 0.32163(17) -0.0121(4) 0.110 Uiso 0.25 1 d DS U P . .
H1C H 0.32163(17) 0.16754(17) -0.0121(4) 0.110 Uiso 0.25 1 d DS U P . .
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 0.0544(6) 0.0544(6) 0.0578(7) 0.000 0.000 -0.0047(5)
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'
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 C1 180.0 9 .
Cd1 C1 H1A 109.437(14) . .
Cd1 C1 H1B 109.44(2) . .
Cd1 C1 H1C 109.44(2) . .
H1A C1 H1B 109.51(4) . .
H1A C1 H1C 109.51(4) . .
H1B C1 H1C 109.51(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 C1 2.128(3) .
Cd1 C1 2.128(3) 9
C1 H1A 0.9600(9) .
C1 H1B 0.9600(8) .
C1 H1C 0.9600(8) .
