Hydrogen <i>versus</i> fluorine: effects on molecular structure and intermolecular interactions in a platinum isocyanate complex
Raven, William; Joschko, Thomas; Kalf, Irmgard; Englert, Ulli; Acta Crystallographica Section C 72 (2016) 184–188; doi:10.1107/S2053229616002382

data_2020420
_publ_section_title
;
 Hydrogen <i>versus</i> fluorine: effects on molecular structure and
 intermolecular interactions in a platinum isocyanate complex
;
_journal_coeditor_code           YF3099
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              184
_journal_page_last               188
_journal_paper_doi               10.1107/S2053229616002382
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
;
[Pt (C8 H9 F N) (N C O) (C8 H10 F N)]
;
_chemical_formula_moiety         'C17 H19 F2 N3 O Pt'
_chemical_formula_sum            'C17 H19 F2 N3 O Pt'
_chemical_formula_weight         514.44
_chemical_name_common            2
_chemical_name_systematic
(<i>SP</i>-4-4)-(<i>R</i>)-[2-(1-Aminoethyl)-5-fluorophenyl-\k^2^<i>C</i>^1^,<i>N</i>][(<i>R</i>)-1-(4-fluorophenyl)ethylamine-\k<i>N</i>](isocyanato-\k<i>N</i>)platinum(II)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5317(4)
_cell_length_b                   12.6474(11)
_cell_length_c                   28.675(3)
_cell_measurement_reflns_used    4450
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.84
_cell_volume                     1643.5(3)
_computing_cell_refinement
;
SMART (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and
<i>Mercury</i> (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            24890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.871
_diffrn_reflns_theta_min         2.671
_exptl_absorpt_coefficient_mu    8.568
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.491
_refine_diff_density_min         -1.626
_refine_ls_abs_structure_details
;
Flack <i>x</i> parameter determined using 1800 quotients
[(I^+^) - (I^-^)]/[(I^+^) + (I^-^)] (Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   -0.017(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4902
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0283P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                4634
_reflns_number_total             4902
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3099sup1.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 2020420.cif.'
_cod_original_cell_volume        1643.5(2)
_cod_database_code               2020420
_cod_database_fobs_code          2020420
_shelx_estimated_absorpt_t_min   0.139
_shelx_estimated_absorpt_t_max   0.627
_shelx_hkl_checksum              2356
_shelx_res_checksum              10561
_shelxl_version_number           20.13