Carbodiimides as catalysts for the reduction of a cadmium hydride complex.
Webb, D. J.; Fitchett, C. M.; Lein, M.; Fulton, J. R.; Chemical communications (Cambridge, England) 54 (2018) 460–462; doi:10.1039/c7cc08393a

data_7120947
_publ_section_title
;
 Carbodiimides as catalysts for the reduction of a cadmium hydride
 complex.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              460
_journal_page_last               462
_journal_paper_doi               10.1039/c7cc08393a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C29 H42 Cd N2'
_chemical_formula_sum            'C29 H42 Cd N2'
_chemical_formula_weight         531.04
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-10-30
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;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-10-30 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.609(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5364(4)
_cell_length_b                   15.9813(3)
_cell_length_c                   14.0907(4)
_cell_measurement_reflns_used    13344
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      34.9730
_cell_measurement_theta_min      3.1940
_cell_volume                     2718.93(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega   47.00   81.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8830   37.0000  120.0000 34

  2 omega   -7.00  100.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8830   19.0000   30.0000 107

  3 omega -107.00  -82.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8205 -178.0000  -60.0000 25

  4 omega -104.00  -64.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8205 -178.0000  -90.0000 40

  5 omega -102.00  -57.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8205 -178.0000   90.0000 45

  6 omega -108.00  -68.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8205  178.0000   60.0000 40

  7 omega    2.00   89.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8830   37.0000 -120.0000 87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
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_diffrn_orient_matrix_UB_11      0.0149629000
_diffrn_orient_matrix_UB_12      0.0379657000
_diffrn_orient_matrix_UB_13      0.0263504000
_diffrn_orient_matrix_UB_21      -0.0538008000
_diffrn_orient_matrix_UB_22      0.0161307000
_diffrn_orient_matrix_UB_23      -0.0214018000
_diffrn_orient_matrix_UB_31      -0.0180898000
_diffrn_orient_matrix_UB_32      -0.0164537000
_diffrn_orient_matrix_UB_33      0.0397569000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28531
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.844
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         7923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+1.9319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                6791
_reflns_number_total             7923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc08393a2.cif
_cod_data_source_block           55rf15
_cod_depositor_comments
'Adding full bibliography for 7120947--7120948.cif.'
_cod_original_cell_volume        2718.94(12)
_cod_database_code               7120947
_chemical_oxdiff_formula         c58h84n4cd2
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_reflns_odcompleteness_theta     33.07
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_shelx_shelxl_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'