New Trans-Configured Acetylide‒Cyanide Platinum(II) Anions: Spectroscopic and Optical Studies
Berenguer, Jesús R.; Fernández, Julio; Lalinde, Elena; Sánchez, Sergio; Organometallics 32 (2013) 835–; doi:10.1021/om301134k

data_4079992
_publ_section_title
;
 New Trans-Configured Acetylide--Cyanide Platinum(II) Anions:
 Spectroscopic and Optical Studies
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              835
_journal_paper_doi               10.1021/om301134k
_journal_volume                  32
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_sum            'C54.25 H84.5 F6 N4 O0.75 Pt'
_chemical_formula_weight         1113.85
_chemical_name_common            jfc196
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-11-14T16:43:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9621(8)
_cell_length_b                   16.9621(8)
_cell_length_c                   20.3077(5)
_cell_measurement_reflns_used    5182
_cell_measurement_temperature    120(2)
_cell_volume                     5842.8(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0477835
_diffrn_orient_matrix_UB_12      -0.0260679
_diffrn_orient_matrix_UB_13      -0.0189161
_diffrn_orient_matrix_UB_21      -0.0247184
_diffrn_orient_matrix_UB_22      0.0011781
_diffrn_orient_matrix_UB_23      -0.0446943
_diffrn_orient_matrix_UB_31      0.0241128
_diffrn_orient_matrix_UB_32      0.0528655
_diffrn_orient_matrix_UB_33      -0.0083315
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5869
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    2.453
_exptl_absorpt_correction_T_max  0.7692
_exptl_absorpt_correction_T_min  0.6984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         1.12
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.027(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         5869
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+4.6261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                4546
_reflns_number_total             5869
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om301134k_si_003.cif
_cod_data_source_block           complex2.0.75(CH3)2CO
_cod_original_sg_symbol_H-M      p_41_21_2
_cod_original_formula_sum        'C54.25 H84.50 F6 N4 O0.75 Pt'
_cod_database_code               4079992