Synthons for carbide complex chemistry.
Reinholdt, Anders; Hill, Anthony F.; Bendix, Jesper; Chemical communications (Cambridge, England) 54 (2018) 5708–5711; doi:10.1039/c8cc03596b

data_7121648
_publ_section_title
;
 Synthons for carbide complex chemistry.
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5708
_journal_page_last               5711
_journal_paper_doi               10.1039/c8cc03596b
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C44 H81 Cl4 O P3 Pt Ru'
_chemical_formula_sum            'C44 H81 Cl4 O P3 Pt Ru'
_chemical_formula_weight         1156.95
_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
_audit_creation_date             2018-01-06
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2018-02-15 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.648(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8062(7)
_cell_length_b                   16.5261(7)
_cell_length_c                   19.3331(7)
_cell_measurement_reflns_used    9704
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.230
_cell_measurement_theta_min      2.442
_cell_volume                     5048.0(4)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            75301
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.108
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.405
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0963 before and 0.0585 after correction.
The Ratio of minimum to maximum transmission is 0.8745.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       prism
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.065
_refine_diff_density_max         2.386
_refine_diff_density_min         -1.984
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         9231
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0513P)^2^+22.3937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7777
_reflns_number_total             9231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03596b2.cif
_cod_data_source_block           mo_d8v3158_0m-1
_cod_depositor_comments
'Adding full bibliography for 7121645--7121655.cif.'
_cod_database_code               7121648
_shelxl_version_number           2013-3
_shelx_estimated_absorpt_t_max   0.809
_shelx_estimated_absorpt_t_min   0.602
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All C(H,H,H,H,H,
  H) groups
2. Restrained distances
 C2-H2A = C2-H2B
 0.99 with sigma of 0.001
 H2B-H2A
 1.604 with sigma of 0.001
 H2B-H16D
 2.05 with sigma of 0.02
 P1-H2B
 2.2 with sigma of 0.02
3. Others
 Sof(H18C)=Sof(H18D)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16C)=Sof(H16D)=
 Sof(C17A)=Sof(H17C)=Sof(H17D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=
 Sof(H20C)=Sof(H20D)=1-FVAR(1)
 Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H18A)=Sof(H18B)=
 FVAR(1)
 Sof(H21A)=Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C23A)=Sof(H23C)=Sof(H23D)=
 Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=
 Sof(H26C)=Sof(H26D)=1-FVAR(2)
 Sof(H21)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=
 Sof(H23A)=Sof(H23B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C27(H27), C39(H39), C33(H33), C15(H15), C3(H3), C21(H21), C21(H21A), C9(H9),
 C15A(H15A)
4.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C44(H44A,H44B), C41(H41A,H41B), C43(H43A,H43B), C34(H34A,
 H34B), C42(H42A,H42B), C38(H38A,H38B), C16(H16A,H16B), C17(H17A,H17B),
 C20(H20A,H20B), C19(H19A,H19B), C28(H28A,H28B), C29(H29A,H29B), C18(H18A,H18B),
  C18(H18C,H18D), C4(H4A,H4B), C30(H30A,H30B), C32(H32A,H32B), C14(H14A,H14B),
 C35(H35A,H35B), C31(H31A,H31B), C26(H26A,H26B), C8(H8A,H8B), C36(H36A,H36B),
 C10(H10A,H10B), C37(H37A,H37B), C22(H22A,H22B), C13(H13A,H13B), C23(H23A,H23B),
  C7(H7A,H7B), C25(H25A,H25B), C6(H6A,H6B), C5(H5A,H5B), C24(H24A,H24B),
 C11(H11A,H11B), C12(H12A,H12B), C16A(H16C,H16D), C17A(H17C,H17D), C19A(H19C,
 H19D), C20A(H20C,H20D), C22A(H22C,H22D), C23A(H23C,H23D), C24A(H24C,H24D),
 C25A(H25C,H25D), C26A(H26C,H26D)
;
_shelx_res_checksum              4262
_olex2_submission_special_instructions 'No special instructions were received'