A Superior Polypyridine Ligand for Platinum(II) Lumaphors. Methyl Substituents with a Large Stereoelectronic Influence
Jeffrey J. Moore; John J. Nash; Phillip E. Fanwick; David R. McMillin; Inorganic Chemistry 41 (2002) 6387–6396; doi:10.1021/ic025922c

data_4318963
_publ_contact_author_address
;    Department of Chemistry
     Purdue University
     W. Lafayette
     IN 47907
     USA
;
_publ_contact_author_email       fanwick@.xray.chem.purdue.edu
_publ_contact_author_fax         1(765)4940239
_publ_contact_author_name        'Phillip E. Fanwick'
_publ_contact_author_phone       1(765)4944572
_publ_section_title
;
 A Superior Polypyridine Ligand for Platinum(II) Lumaphors. Methyl
 Substituents with a Large Stereoelectronic Influence
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6387
_journal_page_last               6396
_journal_paper_doi               10.1021/ic025922c
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C19 H15 Cl1 N3 Pt1,C1 F3 O3 S1'
_chemical_formula_sum            'C20 H15 Cl F3 N3 O3 Pt S'
_chemical_formula_weight         664.96
_chemical_name_systematic        ' ?'
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             18-03-02
_audit_creation_method           from_MolEN_and_SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5965(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4316(3)
_cell_length_b                   13.6633(7)
_cell_length_c                   20.1448(12)
_cell_measurement_reflns_used    21386
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     2031.96(18)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF99,_Beurskins,_1999)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9934
_diffrn_measured_fraction_theta_max 0.9934
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.106
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21386
_diffrn_reflns_theta_full        27.9
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    7.263
_exptl_absorpt_correction_T_max  0.6955
_exptl_absorpt_correction_T_min  0.3244
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            pale_orange
_exptl_crystal_density_diffrn    2.17
_exptl_crystal_description       needle
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.91
_refine_diff_density_min         -2.11
_refine_ls_extinction_coef       0.21E-02
_refine_ls_extinction_method     SHELXL97_(Sheldrick_1997)
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4761
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.053
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.113
_reflns_number_gt                3270
_reflns_number_total             4767
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic025922c_s1.cif
_cod_data_source_block           PTDMP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (60
times).

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (36 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2032.0(3)
_cod_original_formula_sum        'C20 H15 Cl1 F3 N3 O3 Pt1 S1'
_cod_database_code               4318963