Wire like diplatinum, triplatinum, and tetraplatinum complexes featuring X[PtC[triple bond, length as m-dash]CC[triple bond, length as m-dash]CC[triple bond, length as m-dash]CC[triple bond, length as m-dash]C]<sub>m</sub>PtX segments; iterative syntheses and functionalization for measurements of single molecule properties.
Zheng, Qinglin; Schneider, Jakob F.; Amini, Hashem; Hampel, Frank; Gladysz, John A.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 5800–5816; doi:10.1039/c9dt00870e

data_7049543
_publ_section_title
;
 Wire like diplatinum, triplatinum, and tetraplatinum complexes featuring
 X[PtC[triple bond, length as m-dash]CC[triple bond, length as
 m-dash]CC[triple bond, length as m-dash]CC[triple bond, length as
 m-dash]C]<sub>m</sub>PtX segments; iterative syntheses and
 functionalization for measurements of single molecule properties.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5800
_journal_page_last               5816
_journal_paper_doi               10.1039/c9dt00870e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C51 H52 O P2 Pt S'
_chemical_formula_sum            'C51 H52 O P2 Pt S'
_chemical_formula_weight         970.01
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2019-02-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-22 deposited with the CCDC.    2019-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                70.7936(9)
_cell_angle_beta                 84.6362(8)
_cell_angle_gamma                75.8053(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9509(2)
_cell_length_b                   12.22430(10)
_cell_length_c                   17.8210(3)
_cell_measurement_reflns_used    9464
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      1.0
_cell_measurement_theta_min      27.48
_cell_volume                     2183.86(6)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18891
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         1.918
_exptl_absorpt_coefficient_mu    3.370
_exptl_absorpt_correction_T_max  0.6318
_exptl_absorpt_correction_T_min  0.5521
_exptl_absorpt_correction_type   'empirical (Scalepack)'
_exptl_crystal_colour            colorless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             980
_exptl_crystal_recrystallization_method 'crystallized from DCM/MeOH'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.927
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0325P)^2^+0.9705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9174
_reflns_number_total             10006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00870e2.cif
_cod_data_source_block           qz09
_cod_depositor_comments
'Adding full bibliography for 7049542--7049544.cif.'
_cod_database_code               7049543
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.632
_shelx_estimated_absorpt_t_min   0.552
_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 Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C17(H17A,H17B,H17C), C27(H27A,H27B,H27C), C37(H37A,H37B,
 H37C), C47(H47A,H47B,H47C), C57(H57A,H57B,H57C), C67(H67A,H67B,H67C), C77(H77A,
 H77B,H77C)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12A), C13(H13A), C15(H15A), C16(H16A), C22(H22A), C23(H23A), C25(H25A),
 C26(H26A), C32(H32A), C33(H33A), C35(H35A), C36(H36A), C42(H42A), C43(H43A),
 C45(H45A), C46(H46A), C52(H52A), C53(H53A), C55(H55A), C56(H56A), C62(H62A),
 C63(H63A), C65(H65A), C66(H66A), C72(H72A), C73(H73A), C75(H75A), C76(H76A)
;
_olex2_date_sample_data_collection 2004-05-19
_olex2_date_sample_submission    2004-05-18
_olex2_exptl_crystal_mounting_method 'mounted on a glasfibre'
_olex2_submission_original_sample_id QZP394
_olex2_submission_special_instructions 'No special instructions were received'