Pushing Pentacene-Based Fluorescence to the Near-Infrared Region by Platination
Nguyen, Minh-Hai; Yip, John H. K.; Organometallics 30 (2011) 6383–; doi:10.1021/om2005645

data_4065103
_publ_section_title
;
 Pushing Pentacene-Based Fluorescence to the Near-Infrared Region by
 Platination
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6383
_journal_paper_doi               10.1021/om2005645
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C68 H90 Cl2 N2 O8 P4 Pt2'
_chemical_formula_weight         1648.38
_chemical_name_common            6
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 99.540(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.470(3)
_cell_length_b                   9.6544(13)
_cell_length_c                   39.616(6)
_cell_measurement_reflns_used    919
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      22.75
_cell_measurement_theta_min      2.48
_cell_volume                     6966.5(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0738
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_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            39257
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    4.234
_exptl_absorpt_correction_T_max  0.8489
_exptl_absorpt_correction_T_min  0.1856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Thin_Plate
_exptl_crystal_F_000             3304
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.460
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0603
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+39.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                9157
_reflns_number_total             12264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2005645_si_001.cif
_cod_data_source_block           a333
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6966.5(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4065103