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_7000847
_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_formula_moiety         'C12 H8 N8 Pt1'
_chemical_formula_sum            'C12 H8 N8 Pt'
_chemical_formula_weight         459.34
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-07-16
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                90
_cell_angle_beta                 113.816(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.3584(7)
_cell_length_b                   10.1802(4)
_cell_length_c                   13.8692(4)
_cell_measurement_reflns_used    4879
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     2500.49(16)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'DIRDIF-96 (Beurskens et al 1996)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9019
_diffrn_reflns_theta_full        27.095
_diffrn_reflns_theta_max         28.824
_diffrn_reflns_theta_min         2.300
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.230
_exptl_absorpt_correction_T_max  0.33
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.440
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.83
_refine_diff_density_min         -1.55
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9328
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.000642
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
p=P(6)*max(Fo^2^,0) + (1-P(6))Fc^2^
Method = SHELXL 97 (Sheldrick, 1997)
W = 1. / [Sigma^2^(F*)+(P(1)p)^2^+P(2)p+P(4)+P(5)Sin(theta) ]
P(i) are:
0.338E-01 0.00 0.00 0.00 0.00 0.333
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0825
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0825
_reflns_limit_h_max              23
_reflns_limit_h_min              -25
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                2725
_reflns_number_total             3057
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.09586(3)
_oxford_structure_analysis_title 'fm135a in Cc'
_cod_data_source_file            b820550g.txt
_cod_data_source_block           fm135a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      C2/c
_cod_original_formula_sum        'C12 H8 N8 Pt1'
_cod_database_code               7000847