Probing the Structural Origins of Vapochromism of a Triarylboron-Functionalized Platinum(II) Acetylide by Optical and Multinuclear Solid-State NMR Spectroscopy
Zachary M. Hudson; Christina Sun; Kristopher J. Harris; Bryan E. G. Lucier; Robert W. Schurko; Suning Wang; Inorganic Chemistry 50 (2011) 3447–3457; doi:10.1021/ic102349h

data_4324860
_publ_section_title
;
 Probing the Structural Origins of Vapochromism of a
 Triarylboron-Functionalized Platinum(II) Acetylide by Optical and
 Multinuclear Solid-State NMR Spectroscopy
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3447
_journal_page_last               3457
_journal_paper_doi               10.1021/ic102349h
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C74 H84 B2 Cl8 N2 Pt'
_chemical_formula_weight         1501.74
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.2804(9)
_cell_length_b                   29.7380(11)
_cell_length_c                   11.1936(4)
_cell_measurement_reflns_used    7906
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.44
_cell_volume                     7749.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23693
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_T_max  0.5681
_exptl_absorpt_correction_T_min  0.5681
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       cube
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.416
_refine_diff_density_min         -1.578
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         8652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+8.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                7140
_reflns_number_total             8652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102349h_si_001.cif
_cod_data_source_block           cs1
_cod_database_code               4324860