Role of Fluorine Interactions in the Solid State Structure and Photophysical Properties of 3,5-Disubstituted-2-(2′-pyridyl)pyrrole Pd(II) Complexes
Mastropietro, Teresa F.; Aprea, Alessia; La Deda, Massimo; Aiello, Iolinda; Ghedini, Mauro; Crispini, Alessandra; Crystal Growth & Design 12 (2012) 2173–; doi:10.1021/cg300369w

data_4506116
_publ_section_title
;
 Role of Fluorine Interactions in the Solid State Structure and
 Photophysical Properties of
 3,5-Disubstituted-2-(2&#x2032;-pyridyl)pyrrole Pd(II) Complexes
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2173
_journal_paper_doi               10.1021/cg300369w
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C44 H22 Cl2 F24 N8 Pd2'
_chemical_formula_sum            'C44 H22 Cl2 F24 N8 Pd2'
_chemical_formula_weight         1402.40
_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                 99.48(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.244(12)
_cell_length_b                   18.179(9)
_cell_length_c                   13.766(7)
_cell_measurement_reflns_used    7210
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.76
_cell_measurement_theta_min      2.25
_cell_volume                     4997(5)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            78297
_diffrn_reflns_theta_full        23.68
_diffrn_reflns_theta_max         23.68
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.7943
_exptl_absorpt_correction_T_min  0.7390
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         7544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0484P)^2^+8.5884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                5715
_reflns_number_total             7544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300369w_si_001.cif
_cod_data_source_block           (1)
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      ' P 21/c'
_cod_database_code               4506116