Easy access to diastereomerically pure platinacycles.
López, Concepción; Caubet, Amparo; Pérez, Sonia; Solans, Xavier; Font-Bardía, Mercè; Chemical communications (Cambridge, England)  (2004) 540–541; doi:10.1039/b315157c

data_7102505
_publ_section_title
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 Easy access to diastereomerically pure platinacycles.
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_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              540
_journal_page_last               541
_journal_paper_doi               10.1039/b315157c
_journal_year                    2004
_chemical_formula_sum            'C18 H25 Cl Fe N O2 Pt S'
_chemical_formula_weight         605.84
_chemical_name_systematic
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?
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_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1740(10)
_cell_length_b                   9.6780(10)
_cell_length_c                   28.8870(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2005.6(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'MAR3200 Image-plate detector'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6830
_diffrn_reflns_theta_max         31.58
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    7.939
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   'phi scan'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_description       prism
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(33)
_refine_ls_extinction_coef       0.0011(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.092
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         6248
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_obs          0.0371
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0876
_refine_ls_wR_factor_obs         0.0868
_reflns_number_observed          1454
_reflns_number_total             6248
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b315157c.txt
_cod_data_source_block           chfm18a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7102505