Synthesis, characterisation and photochemistry of PtIV pyridyl azido acetato complexes
Mackay, Fiona S.; Farrer, Nicola J.; Salassa, Luca; Tai, Hui-Chung; Deeth, Robert J.; Moggach, Stephen A.; Wood, Peter A.; Parsons, Simon; Sadler, Peter J.; Dalton Transactions  (2009) 2315–2325; doi:10.1039/b820550g

data_7000850
_publ_section_title
;
 Synthesis, characterisation and photochemistry of PtIV pyridyl azido
 acetato complexes
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2315
_journal_page_last               2325
_journal_paper_doi               10.1039/b820550g
_journal_year                    2009
_chemical_compound_source        'Fiona Mackay FM05D'
_chemical_formula_moiety         '[Pt(Bipy)(OAc)(N3)]'
_chemical_formula_sum            'C14 H14 N8 O4 Pt'
_chemical_formula_weight         553.42
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geometric/difmap
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_date             05-12-19
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0488(4)
_cell_length_b                   14.1103(7)
_cell_length_c                   15.3280(7)
_cell_measurement_reflns_used    5495
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      2.5
_cell_volume                     1740.82(15)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    XP
_computing_publication_material  'XCIF, PLATON'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker Smart Apex ccd'
_diffrn_measurement_method       'Omega and Phi'
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21880
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         29.61
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    8.101
_exptl_absorpt_correction_T_max  0.72506
_exptl_absorpt_correction_T_min  0.05796
_exptl_absorpt_correction_type   'Integration + Multiscan'
_exptl_absorpt_process_details   'Sadabs Tmin/max = 0.718'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate deveopled in (001)'
_exptl_crystal_F_000             1056
_exptl_crystal_recrystallization_method
;
>From water at 4degC.
;
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    'riding/rotating group (Me)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+2.9003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0582
_reflns_number_gt                1738
_reflns_number_total             2307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820550g.txt
_cod_data_source_block           ps0564
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_sg_symbol_H-M      Pbcn
_cod_database_code               7000850