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_7121649
_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         'C55 H78 Cl2 N3 P2 Pt Ru, C24 H20 B'
_chemical_formula_sum            'C79 H98 B Cl2 N3 P2 Pt Ru'
_chemical_formula_weight         1529.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_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                104.998(4)
_cell_angle_beta                 99.652(4)
_cell_angle_gamma                97.274(5)
_cell_formula_units_Z            2
_cell_length_a                   12.9504(15)
_cell_length_b                   14.9184(18)
_cell_length_c                   20.154(2)
_cell_measurement_reflns_used    9661
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.195
_cell_measurement_theta_min      2.852
_cell_volume                     3648.3(7)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0816
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            88293
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.121
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.283
_exptl_absorpt_correction_T_max  0.7216
_exptl_absorpt_correction_T_min  0.6439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1110 before and 0.0937 after correction.
The Ratio of minimum to maximum transmission is 0.8923.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         14325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0323P)^2^+4.4115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12270
_reflns_number_total             14325
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03596b2.cif
_cod_data_source_block           mo_d8v3202_0m-1
_cod_depositor_comments
'Adding full bibliography for 7121645--7121655.cif.'
_cod_original_cell_volume        3648.3(8)
_cod_database_code               7121649
_shelxl_version_number           2013-3
_shelx_estimated_absorpt_t_max   0.926
_shelx_estimated_absorpt_t_min   0.692
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C30(H30), C11(H11), C22(H22), C40(H40), C12(H12), C31(H31), C41(H41),
 C10(H10), C42(H42), C20(H20), C21(H21), C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C45(H45A,H45B), C37(H37A,H37B), C19(H19A,H19B), C29(H29A,
 H29B), C39(H39A,H39B), C33(H33A,H33B), C38(H38A,H38B), C5(H5A,H5B), C25(H25A,
 H25B), C27(H27A,H27B), C9(H9A,H9B), C13(H13A,H13B), C14(H14A,H14B), C4(H4A,
 H4B), C2(H2A,H2B), C7(H7A,H7B), C15(H15A,H15B), C17(H17A,H17B), C8(H8A,H8B),
 C34(H34A,H34B), C43(H43A,H43B), C35(H35A,H35B), C44(H44A,H44B), C3(H3A,H3B),
 C24(H24A,H24B), C23(H23A,H23B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C60(H60), C64(H64), C69(H69), C48(H48), C46(H46), C65(H65), C79(H79),
 C49(H49), C63(H63), C51(H51), C59(H59), C53(H53), C58(H58), C55(H55), C72(H72),
  C61(H61), C66(H66), C50(H50), C73(H73), C57(H57), C47(H47), C54(H54),
 C77(H77), C67(H67), C71(H71), C52(H52), C75(H75), C78(H78), C76(H76), C70(H70)
;
_shelx_res_checksum              84456
_olex2_submission_special_instructions 'No special instructions were received'