Molecular Shape Recognition by Using a Switchable Luminescent Nonporous Molecular Crystal
Imoto, Hiroaki; Tanaka, Susumu; Kato, Takuji; Yumura, Takashi; Watase, Seiji; Matsukawa, Kimihiro; Naka, Kensuke; Organometallics 35 (2016) 3647–; doi:10.1021/acs.organomet.6b00614

data_4088986
_publ_section_title
;
 Molecular Shape Recognition by Using a Switchable Luminescent Nonporous
 Molecular Crystal
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              3647
_journal_paper_doi               10.1021/acs.organomet.6b00614
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C42 H31 As2 Br2 Cl Pt'
_chemical_formula_sum            'C42 H31 As2 Br2 Cl Pt'
_chemical_formula_weight         1075.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.7631(7)
_cell_angle_beta                 94.6827(10)
_cell_angle_gamma                100.0884(10)
_cell_formula_units_Z            1
_cell_length_a                   9.0753(3)
_cell_length_b                   9.9531(3)
_cell_length_c                   10.7614(3)
_cell_measurement_reflns_used    8237
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.15
_cell_volume                     933.59(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9315
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_min         3.157
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.749
_exptl_absorpt_correction_T_max  0.461
_exptl_absorpt_correction_T_min  0.162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             514.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.94
_refine_diff_density_min         -1.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     215
_refine_ls_number_reflns         4238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0592P)^2^+0.8337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                3648
_reflns_number_total             4238
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om6b00614_si_002.cif
_cod_data_source_block           PtBr2-PhCl
_cod_original_cell_volume        933.58(5)
_cod_database_code               4088986