Electrochemistry, Chemical Reactivity, and Time-Resolved Infrared Spectroscopy of Donor-Acceptor Systems [(Q(x))Pt(pap(y))] (Q = Substituted o-Quinone or o-Iminoquinone; pap = Phenylazopyridine).
Deibel, Naina; Schweinfurth, David; Hohloch, Stephan; Delor, Milan; Sazanovich, Igor V.; Towrie, Michael; Weinstein, Julia A.; Sarkar, Biprajit; Inorganic chemistry 53 (2014) 1021–1031; doi:10.1021/ic4024713

data_4337180
_publ_section_title
;
 Electrochemistry, Chemical Reactivity, and Time-Resolved Infrared
 Spectroscopy of Donor-Acceptor Systems [(Q(x))Pt(pap(y))] (Q =
 Substituted o-Quinone or o-Iminoquinone; pap = Phenylazopyridine).
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1021
_journal_page_last               1031
_journal_paper_doi               10.1021/ic4024713
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C57 H55 Cl2 F6 N O P3 Pt'
_chemical_formula_weight         1242.92
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.583(7)
_cell_angle_beta                 82.987(9)
_cell_angle_gamma                70.899(7)
_cell_formula_units_Z            2
_cell_length_a                   13.037(2)
_cell_length_b                   14.066(2)
_cell_length_c                   15.397(3)
_cell_measurement_reflns_used    15978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1.5
_cell_volume                     2610.2(8)
_computing_cell_refinement       'Bruker Kappa Apex II suite, 2008'
_computing_data_collection       'Bruker Kappa Apex II suite, 2008'
_computing_data_reduction        'Bruker Kappa Apex II suite, 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Kappa Apex II duo'
_diffrn_measurement_method       'Omega psi scan'
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            164155
_diffrn_reflns_theta_full        30.70
_diffrn_reflns_theta_max         30.70
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    2.945
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1246
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.409
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         15978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0196P)^2^+2.0421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0451
_reflns_number_gt                14942
_reflns_number_total             15978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4024713_si_003.cif
_cod_data_source_block           c:\x-step\sar82
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2610.1(7)
_cod_database_code               4337180