Novel blue luminescent platinum acetylide materials with a 9-acridone or a dansyl group [dansyl = 5-(dimethylamino)naphthalene-1-sulfonyl]
Wong, Wai-Yeung; Choi, Ka-Ho; Cheah, Kwok-Wai; Journal of the Chemical Society, Dalton Transactions  (2000) 113–; doi:10.1039/a908198d

data_7009033
_publ_contact_author
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    ENTER NAME
 ENTER ADDRESS
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_publ_section_title
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 Novel blue luminescent platinum acetylide materials with a 9-acridone
 or a dansyl group
 [dansyl&#x2005;=&#x2005;5-(dimethylamino)naphthalene-1-sulfonyl]
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              113
_journal_paper_doi               10.1039/a908198d
_journal_year                    2000
_chemical_formula_moiety         'C54 H84 N4 O4 P2 Pt S2 '
_chemical_formula_sum            'C54 H84 N4 O4 P2 Pt S2'
_chemical_formula_weight         1174.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Thu Jun  3 16:37:30 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                102.72(1)
_cell_angle_beta                 102.27(1)
_cell_angle_gamma                101.84(1)
_cell_formula_units_Z            1
_cell_length_a                   9.959(1)
_cell_length_b                   12.718(1)
_cell_length_c                   13.040(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1518.3(3)
_computing_cell_refinement       'MARRESEARCH Image Plate'
_computing_data_collection       'MARRESEARCH Image Plate'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       'MARRESEARCH Image Plate'
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9335
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.465
_exptl_absorpt_correction_type   'Interimage scaling'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       block
_exptl_crystal_F_000             608.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.81
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.922
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         4011
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0521
_refine_ls_shift/esd_max         0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0733
_reflns_number_observed          4011
_reflns_number_total             4919
_reflns_observed_criterion       3.00
_cod_data_source_file            a908198d.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 76 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1518.3(4)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C54 H84 N4 O4 P2 Pt S2 '
_cod_database_code               7009033