Cadmium tris(dithiocarbamate) ionic liquids as single source, solvent-free cadmium sulfide precursors.
Macreadie, Lauren K.; Forsyth, Craig M.; Turner, David R.; Chesman, Anthony S. R.; Chemical communications (Cambridge, England) 54 (2018) 8925–8928; doi:10.1039/c8cc03737j

data_7122007
_publ_section_title
;
 Cadmium tris(dithiocarbamate) ionic liquids as single source,
 solvent-free cadmium sulfide precursors.
;
_journal_issue                   64
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8925
_journal_page_last               8928
_journal_paper_doi               10.1039/c8cc03737j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C27 H54 Cd N3 S6, C7 H13 N2'
_chemical_formula_sum            'C34 H67 Cd N5 S6'
_chemical_formula_weight         850.68
_chemical_name_systematic        (C3mim)[Cd((iBu)2dtc)3]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-01-29
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-01-29 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.81(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6720(19)
_cell_length_b                   10.838(2)
_cell_length_c                   40.330(8)
_cell_measurement_reflns_used    12234
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.050
_cell_measurement_theta_min      1.011
_cell_volume                     4222.5(14)
_computing_cell_refinement       'XDS (kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips et al. 2002)'
_computing_data_reduction        'XDS (kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            62981
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.050
_diffrn_reflns_theta_min         1.011
_diffrn_source                   'Australian Synchrotron MX1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       needles
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.745
_refine_diff_density_min         -2.129
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         12234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+2.2536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10723
_reflns_number_total             12234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03737j2.cif
_cod_data_source_block           8D
_cod_depositor_comments
'Adding full bibliography for 7122005--7122008.cif.'
_cod_original_cell_volume        4222.5(15)
_cod_database_code               7122007
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C7(H7), C12(H12), C16(H16), C21(H21), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C2(H2A,H2B), C15(H15A,H15B), C6(H6A,H6B), C32(H32A,H32B),
 C24(H24A,H24B), C20(H20A,H20B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C31(H31), C30(H30)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C4(H4A,H4B,H4C), C26(H26A,H26B,H26C), C5(H5A,H5B,H5C),
 C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C8(H8A,H8B,H8C), C23(H23A,H23B,H23C),
 C34(H34A,H34B,H34C), C22(H22A,H22B,H22C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_shelx_res_checksum              19076
_olex2_submission_special_instructions 'No special instructions were received'