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_7119153
_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       \w-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/[\s^2^(Fo^2^)+(0.1212P)^2^+1.8293P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            Me2Cd-b.cif
_cod_data_source_block           Me2Cd-b
_cod_database_code               7119153