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_7120948
_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         'C58 H82 Cd2 N4'
_chemical_formula_sum            'C58 H82 Cd2 N4'
_chemical_formula_weight         1060.07
_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             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                 94.817(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4118(4)
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_cell_length_c                   26.8111(8)
_cell_measurement_reflns_used    19368
_cell_measurement_temperature    278.07(10)
_cell_measurement_theta_max      33.9390
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_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_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      278.07(10)
_diffrn_detector                 'CCD plate'
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_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -46.00   48.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8830  -57.0000  -30.0000 94

  2 omega   34.00  107.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8830 -178.0000  -30.0000 73

  3 omega   -2.00   91.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8830   57.0000  120.0000 93

  4 omega  -48.00   53.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8830  -77.0000  150.0000 101

  5 omega -107.00  -57.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8205 -178.0000 -120.0000 50

  6 omega   -2.00   53.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8830   57.0000  -90.0000 55
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_11      -0.0196872000
_diffrn_orient_matrix_UB_12      0.0337884000
_diffrn_orient_matrix_UB_13      0.0154314000
_diffrn_orient_matrix_UB_21      0.0011485000
_diffrn_orient_matrix_UB_22      0.0338479000
_diffrn_orient_matrix_UB_23      -0.0193767000
_diffrn_orient_matrix_UB_31      -0.0452252000
_diffrn_orient_matrix_UB_32      -0.0138839000
_diffrn_orient_matrix_UB_33      -0.0096376000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            71790
_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         30.000
_diffrn_reflns_theta_min         2.698
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71107
_exptl_absorpt_correction_type   multi-scan
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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)
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    1.284
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.324
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         15977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+7.8579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
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_reflns_number_gt                12896
_reflns_number_total             15977
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc08393a2.cif
_cod_data_source_block           55rf21
_cod_depositor_comments
'Adding full bibliography for 7120947--7120948.cif.'
_cod_database_code               7120948
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
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_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), C41(H41), C44(H44), C53(H53), C56(H56)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31),
 C37(H37), C38(H38), C39(H39), C49(H49), C50(H50), C51(H51)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
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 H57C), C58(H58A,H58B,H58C)
;
_shelx_shelxl_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'