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_7000849
_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_absolute_configuration ad
_chemical_formula_moiety         'C10 H10 N8 Pt1'
_chemical_formula_sum            'C10 H10 N8 Pt'
_chemical_formula_weight         437.33
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-04-14
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 102.756(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6121(5)
_cell_length_b                   3.8371(2)
_cell_length_c                   14.1714(9)
_cell_measurement_reflns_used    2896
_cell_measurement_temperature    150
_cell_measurement_theta_max      58
_cell_measurement_theta_min      5
_cell_volume                     615.85(6)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.916
_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  0.045
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2838
_diffrn_reflns_theta_full        27.097
_diffrn_reflns_theta_max         28.826
_diffrn_reflns_theta_min         2.058
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.392
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_description       needle
_exptl_crystal_F_000             408.000
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.09
_refine_diff_density_min         -1.43
_refine_ls_abs_structure_details 'Flack, 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.51(3)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0246
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1423
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.004000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
767. -882. 579.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0690
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0690
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              5
_reflns_limit_k_min              -5
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                1423
_reflns_number_total             1429
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   1.10
_oxford_diffrn_Wilson_scale      5.51
_oxford_refine_ls_scale          0.4406(12)
_oxford_structure_analysis_title 'trial in I2'
_cod_data_source_file            b820550g.txt
_cod_data_source_block           fm185a
_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.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' 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      'I 1 2 1 '
_cod_original_formula_sum        'C10 H10 N8 Pt1'
_cod_database_code               7000849