1,2-Phenylene diisocyanide for metallotriangles
Espinet, Pablo; Soulantica, Katerina; Charmant, Jonathan P. H.; Orpen, A. Guy; Chemical Communications  (2000) 915–; doi:10.1039/b001027h

data_7110889
_publ_section_title
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 1,2-Phenylene diisocyanide for metallotriangles
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              915
_journal_paper_doi               10.1039/b001027h
_journal_year                    2000
_chemical_formula_sum            'C68 H28 F30 N6 O2 Pt3'
_chemical_formula_weight         2116.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.765(9)
_cell_angle_beta                 83.179(9)
_cell_angle_gamma                65.113(11)
_cell_formula_units_Z            2
_cell_length_a                   11.732(2)
_cell_length_b                   11.9065(15)
_cell_length_c                   26.506(3)
_cell_measurement_reflns_used    205
_cell_measurement_temperature    163(2)
_cell_volume                     3291.5(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      163(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'frames each covering 0.3\% in \w'
_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  0.0852
_diffrn_reflns_av_sigmaI/netI    0.1185
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30636
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    6.497
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Parameters determined using XPREP (Bruker AXS Inc.) software with
 3249 Psi-scan data and a lamina model of crystal shape.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.721
_refine_diff_density_min         -1.954
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         14436
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                8872
_reflns_number_total             14436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001027hsup1.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110889