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_4001039
_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         'C34 H46 Cl N O3 Pt S'
_chemical_formula_sum            'C34 H46 Cl N O3 Pt S'
_chemical_formula_weight         779.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.1210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   25.5055(12)
_cell_length_b                   21.3004(10)
_cell_length_c                   37.4088(18)
_cell_measurement_reflns_used    9757
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.51
_cell_volume                     19315.4(16)
_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 0.999
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            198312
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    4.541
_exptl_absorpt_correction_T_max  0.506
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10; (Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9408
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.008
_refine_diff_density_min         -2.125
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2325
_refine_ls_number_reflns         47979
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+40.7721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                38570
_reflns_number_total             47979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9012156_si_001.cif
_cod_data_source_block           dwb0902m
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        19315.3(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4001039