The solid state structures of the high and low temperature phases of dimethylcadmium
Hanke, Felix; Hindley, Sarah; Jones, Anthony C.; Steiner, Alexander; Chemical Communications 52 (2016) 10144–; doi:10.1039/C6CC05851E

data_7119152
_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            \a-Diemthylcadmium
_chemical_name_systematic        \a-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       \w-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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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