Chlorido(4,4',4''-tri-<i>tert</i>-butyl-2,2':6',2''-terpyridine)platinum(II) tetrafluoridoborate
Batrice, Rami J.; Nesterov, Vladimir N.; Smucker, Bradley W.; Acta Crystallographica Section E 66 (2010) m1702–m1703; doi:10.1107/S1600536810048762

data_2228516
_publ_section_title
;
 Chlorido(4,4',4''-tri-<i>tert</i>-butyl-2,2':6',2''-terpyridine)platinum(II)
 tetrafluoridoborate
;
_journal_coeditor_code           PV2335
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1702
_journal_page_last               m1703
_journal_paper_doi               10.1107/S1600536810048762
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pt Cl (C27 H35 N3)] B F4'
_chemical_formula_moiety         'C27 H35 Cl N3 Pt +, B F4 -'
_chemical_formula_sum            'C27 H35 B Cl F4 N3 Pt'
_chemical_formula_weight         718.93
_chemical_name_systematic
;
Chlorido(4,4',4''-tri-<i>tert</i>-butyl-2,2':6',2''-terpyridine)platinum(II)
tetrafluoridoborate
;
_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                 92.2390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5921(7)
_cell_length_b                   16.4998(9)
_cell_length_c                   13.3262(7)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.18
_cell_volume                     2766.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'APEX2 (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and <i>Mercury</i>
(Macrae <i>et al.</i>, 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24815
_diffrn_reflns_theta_full        27.17
_diffrn_reflns_theta_max         27.17
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    5.217
_exptl_absorpt_correction_T_max  0.6567
_exptl_absorpt_correction_T_min  0.2655
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.930
_refine_diff_density_min         -0.887
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                5415
_reflns_number_total             6116
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2335.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228516
_cod_database_fobs_code          2228516