#------------------------------------------------------------------------------
#$Date: 2016-08-16 18:20:54 +0200 (mar 16 de ago de 2016) $
#$Revision: 185828 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/91/7119153.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_7119153
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            Dimethylcadmium
_chemical_name_systematic        Dimethylcadmium
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 115.85(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.483(11)
_cell_length_b                   7.711(11)
_cell_length_c                   7.734(11)
_cell_measurement_reflns_used    245
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      49.158
_cell_measurement_theta_min      7.901
_cell_volume                     401.6(10)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.852
_diffrn_measured_fraction_theta_max 0.852
_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  0.0494
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.852
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            600
_diffrn_reflns_point_group_measured_fraction_full 0.852
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.162
_diffrn_source                   sealed-tube
_exptl_absorpt_coefficient_mu    5.186
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_description       cylindrical
_exptl_crystal_F_000             264
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.580
_refine_diff_density_min         -1.456
_refine_diff_density_rms         0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         600
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0721
_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)+(0.1212P)²+1.8293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.1986
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                481
_reflns_number_total             600
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Me2Cd-b.cif
_cod_data_source_block           Me2Cd-b
_cod_database_code               7119153
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.23407(14) 0.61602(16) 0.48882(13) 0.0315(6) Uani 1 1 d D . . . .
C1 C 0.2417(2) 0.4209(2) 0.2972(2) 0.029(3) Uani 1 1 d D . . . .
H1A H 0.1084(2) 0.3896(2) 0.2098(2) 0.044 Uiso 1 1 d D U . . .
H1B H 0.3100(2) 0.4645(3) 0.2262(2) 0.044 Uiso 1 1 d D U . . .
H1C H 0.3100(2) 0.3206(2) 0.3695(3) 0.044 Uiso 1 1 d D U . . .
C2 C 0.2211(2) 0.8089(2) 0.6809(2) 0.037(4) Uani 1 1 d D . . . .
H2A H 0.0848(2) 0.8344(2) 0.6496(2) 0.055 Uiso 1 1 d D U . . .
H2B H 0.2863(2) 0.9123(2) 0.6690(3) 0.055 Uiso 1 1 d D U . . .
H2C H 0.2863(2) 0.7666(3) 0.8104(2) 0.055 Uiso 1 1 d D U . . .
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 0.0286(8) 0.0380(10) 0.0282(8) -0.0046(5) 0.0125(5) -0.0019(4)
C1 0.033(7) 0.033(9) 0.035(8) -0.006(6) 0.026(7) -0.011(6)
C2 0.040(8) 0.047(11) 0.031(8) -0.002(8) 0.023(7) 0.001(7)
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 C2 178.79(8) . .
Cd1 C1 H1A 109.44(7) . .
Cd1 C1 H1B 109.44(8) . .
H1A C1 H1B 109.50(11) . .
Cd1 C1 H1C 109.44(10) . .
H1A C1 H1C 109.50(7) . .
H1B C1 H1C 109.50(8) . .
Cd1 C2 H2A 109.44(3) . .
Cd1 C2 H2B 109.44(8) . .
H2A C2 H2B 109.51(8) . .
Cd1 C2 H2C 109.44(10) . .
H2A C2 H2C 109.51(4) . .
H2B C2 H2C 109.50(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 C1 2.130(3) .
Cd1 C2 2.134(3) .
C1 H1A 0.9600(11) .
C1 H1B 0.9600(9) .
C1 H1C 0.9600(9) .
C2 H2A 0.9600(14) .
C2 H2B 0.9600(10) .
C2 H2C 0.9600(12) .
