Coordination isomerism in salicylhydroxamate complexes of platinum(ii) and palladium(ii)
Henderson, William; Evans, Cameron; Nicholson, Brian K.; Fawcett, John; Dalton Transactions  (2003) 2691–; doi:10.1039/b303367h

data_7012995
_publ_section_title
;
 Coordination isomerism in salicylhydroxamate complexes of platinum(ii)
 and palladium(ii)
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2691
_journal_paper_doi               10.1039/b303367h
_journal_year                    2003
_chemical_formula_moiety         'C44 H36 Cl3 N O3 P2 Pt'
_chemical_formula_sum            'C44 H36 Cl3 N O3 P2 Pt'
_chemical_formula_weight         990.12
_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                91.25
_cell_angle_beta                 100.1250(10)
_cell_angle_gamma                116.02
_cell_formula_units_Z            2
_cell_length_a                   10.569
_cell_length_b                   11.98970(10)
_cell_length_c                   17.6626(2)
_cell_measurement_reflns_used    17595
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      1.18
_cell_volume                     1967.58(3)
_computing_cell_refinement       'Siemens SAINT (Siemens 1994)'
_computing_data_collection       'Siemens SMART (Siemens 1994)'
_computing_data_reduction        'Siemens SAINT (Siemens 1994)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       multiscan
_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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7447
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    3.893
_exptl_absorpt_correction_T_max  0.530218
_exptl_absorpt_correction_T_min  0.376422
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.0148
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0134P)^2^+1.2797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0375
_reflns_number_gt                7214
_reflns_number_total             7447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303367h.txt
_cod_data_source_block           whsa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1967.42(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012995