(<i>trans</i>-1<i>R</i>,2<i>R</i>-Cyclohexanediamine-<i>N</i>,<i>N</i>')(<small>L</small>-ascorbato-<i>C</i>^2^,<i>O</i>^5^)platinum(II)‒Water (1/3)
Yuge, H.; Miyamoto, T. K.; Acta Crystallographica Section C 52 (1996) 3002–3005; doi:10.1107/S0108270196009493

data_2005700
_publ_contact_author
;
   Dr. Hidetaka Yuge
   Department of Chemistry,
   School of Science,
   Kitasato University,
   Kitasato, Sagamihara, Kanagawa 228,
   Japan
;
_publ_section_title
;(<i>trans</i>-1<i>R</i>,2<i>R</i>-Cyclohexanediamine-<i>N</i>,<i>N</i>')(<small>L</small>-ascorbato-<i>C</i>^2^,<i>O</i>^5^)platinum(II)--Water
 (1/3)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3002
_journal_page_last               3005
_journal_paper_doi               10.1107/S0108270196009493
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pt (C6 H6 O6) (C6 H14 N2)] , 3H2 O'
_chemical_formula_moiety         'C12 H20 N2 O6 Pt1, 3H2 O1'
_chemical_formula_sum            'C12 H26 N2 O9 Pt'
_chemical_formula_weight         537.44
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.245(2)
_cell_length_b                   20.797(2)
_cell_length_c                   6.7034(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.195
_cell_measurement_theta_min      17.285
_cell_volume                     839.3(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1993a)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1993b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC7R diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anticathode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6671
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        3.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.492
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8244
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_meas      2.128
_exptl_crystal_density_method    'flotation in CHBr~3~-CCl~4~'
_exptl_crystal_description       prism
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.766
_refine_diff_density_min         -2.609
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.024(9)
_refine_ls_extinction_coef       0.0062(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.170
_refine_ls_goodness_of_fit_obs   1.188
_refine_ls_hydrogen_treatment    'refall except H(C5) (refU)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6068
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.170
_refine_ls_restrained_S_obs      1.188
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_obs          0.0283
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+4.6220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0652
_refine_ls_wR_factor_obs         0.0638
_reflns_number_observed          5654
_reflns_number_total             6068
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1376.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+4.6220P] 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^)+4.6220P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C12 H26 N2 O9 Pt1'
_cod_database_code               2005700