Rollover Cyclometalation with 2-(2'-Pyridyl)quinoline
Antonio Zucca; Diletta Cordeschi; Luca Maidich; Maria Itria Pilo; Elisabetta Masolo; Sergio Stoccoro; Maria Agostina Cinellu; Simona Galli; Inorganic Chemistry 52 (2013) 7717–7731; doi:10.1021/ic400908f

data_4335393
_publ_contact_author_address
;
       Dipartimento di Scienza e Alta Tecnologia,
       Universita' dell'Insubria,
       Via Valleggio, 11 - 22100 Como - Italy
;
_publ_contact_author_email       simona.galli@uninsubria.it
_publ_contact_author_fax         +39-031-2386630
_publ_contact_author_name        'Dr. Simona Galli'
_publ_contact_author_phone       +39-958-2386627
_publ_section_title
;
 Rollover Cyclometalation with 2-(2'-Pyridyl)quinoline
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7717
_journal_page_last               7731
_journal_paper_doi               10.1021/ic400908f
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C16 H13 B1 F4 N2 O1 Pt1'
_chemical_formula_structural     '[Pt1 (C14 H10 N2) (CO) (CH3)]BF4'
_chemical_formula_sum            'C16 H13 B F4 N2 O Pt'
_chemical_formula_weight         538.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.7033(41)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1951(19)
_cell_length_b                   10.75688(67)
_cell_length_c                   7.75706(50)
_cell_measurement_temperature    298
_cell_volume                     1655.8(2)
_computing_cell_refinement       TOPAS-R
_computing_data_collection       'Bruker AXS Commander'
_computing_molecular_graphics    Schakal99
_computing_publication_material  TOPAS-R
_computing_structure_refinement  TOPAS-R
_computing_structure_solution    TOPAS-R
_diffrn_ambient_temperature      298
_diffrn_detector_type            'Bruker Lynxeye linear PSD'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_source_target            Cu
_diffrn_source_type              'sealed x-ray tube'
_exptl_crystal_density_diffrn    2.2
_exptl_crystal_F_000             1000
_pd_char_colour                  yellow
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        5001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_min        8
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.052
_pd_proc_ls_prof_wR_expected     0.015
_pd_proc_ls_prof_wR_factor       0.073
_pd_spec_mounting
;
 packed powder pellet
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20
_pd_spec_size_equat              15
_pd_spec_size_thick              0.2
_refine_ls_extinction_method     none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     56
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/[Y~i~]'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            ic400908f_si_005.cif
_cod_data_source_block           compound_5BF4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[Y~i~]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/[Y~i~]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1655.80(22)
_cod_original_formula_sum        'C16 H13 B1 F4 N2 O1 Pt1'
_cod_database_code               4335393