Synthesis, Mesomorphism, and Luminescent Properties of Calamitic 2-Phenylpyridines and Their Complexes with Platinum(II)
Santoro, Amedeo; Whitwood, Adrian C.; Williams, J. A. Gareth; Kozhevnikov, Valery N.; Bruce, Duncan W.; Chemistry of Materials 21 (2009) 3871–; doi:10.1021/cm9012156

data_4001038
_publ_section_title
;
 Synthesis, Mesomorphism, and Luminescent Properties of Calamitic
 2-Phenylpyridines and Their Complexes with Platinum(II)
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3871
_journal_paper_doi               10.1021/cm9012156
_journal_volume                  21
_journal_year                    2009
_chemical_formula_moiety         'C37 H47 N O4 Pt'
_chemical_formula_sum            'C37 H47 N O4 Pt'
_chemical_formula_weight         764.85
_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                102.9400(10)
_cell_angle_beta                 90.9280(10)
_cell_angle_gamma                109.1230(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5266(7)
_cell_length_b                   11.5631(7)
_cell_length_c                   13.0188(8)
_cell_measurement_reflns_used    5279
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.88
_cell_measurement_theta_min      2.54
_cell_volume                     1590.23(17)
_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, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17935
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    4.453
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10; (Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.210
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         8907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+0.8139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                8090
_reflns_number_total             8907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9012156_si_001.cif
_cod_data_source_block           dwb0833m
_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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001038