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_7121646
_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         'C28 H43 Cl N2 P Pt, Cl, 5(H2 O)'
_chemical_formula_sum            'C28 H53 Cl2 N2 O5 P Pt'
_chemical_formula_weight         794.68
_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   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                110.1374(13)
_cell_angle_beta                 105.0071(14)
_cell_angle_gamma                92.6871(14)
_cell_formula_units_Z            2
_cell_length_a                   9.4929(4)
_cell_length_b                   13.9948(5)
_cell_length_c                   14.1277(6)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.564
_cell_measurement_theta_min      2.677
_cell_volume                     1682.79(12)
_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 0.998
_diffrn_measured_fraction_theta_max 0.999
_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  0.0323
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            96390
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.247
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.412
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0781 before and 0.0492 after correction.
The Ratio of minimum to maximum transmission is 0.8520.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       needle
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.152
_refine_diff_density_max         0.833
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         10252
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0164
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+0.9270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0375
_refine_ls_wR_factor_ref         0.0383
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9640
_reflns_number_total             10252
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03596b2.cif
_cod_data_source_block           mo_d8v2064_0m-1
_cod_depositor_comments
'Adding full bibliography for 7121645--7121655.cif.'
_cod_database_code               7121646
_shelxl_version_number           2013-3
_shelx_estimated_absorpt_t_max   0.554
_shelx_estimated_absorpt_t_min   0.373
_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 O(H,H) groups
2. Restrained distances
 Cl2-H4d
 2.34 with sigma of 0.01
3.a Free rotating group:
 O1(H1a,H1b), O2(H2c,H2d), O4(H4c,H4d), O5(H5c,H5d), O3(H3c,H3d)
3.b Ternary CH refined with riding coordinates:
 C13(H13), C1(H1), C7(H7)
3.c Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C3(H3a,H3b), C8(H8a,H8b), C9(H9a,H9b), C16(H16a,H16b), C4(H4a,
 H4b), C17(H17a,H17b), C18(H18a,H18b), C12(H12a,H12b), C10(H10a,H10b), C2(H2a,
 H2b), C6(H6a,H6b), C15(H15a,H15b), C5(H5a,H5b), C11(H11a,H11b)
3.d Aromatic/amide H refined with riding coordinates:
 C23(H23), C21(H21), C28(H28), C22(H22), C26(H26), C25(H25), C19(H19),
 C20(H20), C27(H27), C24(H24)
;
_shelx_res_checksum              63321
_olex2_submission_special_instructions 'No special instructions were received'