DNA-Binding and Physical Studies of Pt(4'-NR2-trpy)CN+ Systems (trpy = 2,2':6',2''-Terpyridine)
Meaghan L. Clark; Robert L. Green; Olivia E. Johnson; Phillip E. Fanwick; David R. McMillin; Inorganic Chemistry 47 (2008) 9410–9418; doi:10.1021/ic8009354

data_4306001
_publ_contact_author_address
;    Department of Chemistry
     Purdue University
     560 Oval Dr.
     W. Lafayette
     IN 47907-2084
     USA
;
_publ_contact_author_email       pfanwick@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
;
DNA-Binding and Physical Studies of Pt(4'-NR2-trpy)CN+ Systems (trpy =
2,2':6',2''-Terpyridine)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9410
_journal_page_last               9418
_journal_paper_doi               10.1021/ic8009354
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C20 H18 N5 Pt1,C1 F3 O3 S1'
_chemical_formula_sum            'C21 H18 F3 N5 O3 Pt S'
_chemical_formula_weight         672.56
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                83.373(5)
_cell_angle_beta                 88.923(5)
_cell_angle_gamma                85.215(8)
_cell_formula_units_Z            4
_cell_length_a                   7.3286(9)
_cell_length_b                   16.2604(19)
_cell_length_c                   19.315(2)
_cell_measurement_reflns_used    13398
_cell_measurement_temperature    150
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     2278.2(5)
_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)
    PLATON (Spek, 1997)
;
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    Direct_methods_(Shelxs97,_Sheldrick,_1997)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.8901
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.185
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13398
_diffrn_reflns_theta_max         22.71
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    6.367
_exptl_absorpt_correction_T_max  0.8529
_exptl_absorpt_correction_T_min  0.8227
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_1997)
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_description       needle
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.82
_refine_diff_density_min         -3.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         5492
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.143
_refine_ls_R_factor_gt           0.099
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.1869P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.248
_refine_ls_wR_factor_ref         0.285
_reflns_number_gt                3411
_reflns_number_total             5492
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic8009354_si_001_1.cif
_cod_data_source_block           PYRT
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C21 H18 F3 N5 O3 Pt1 S1'
_cod_database_code               4306001