Isomer formation in the binding of [PtCl2(cis-cyclohexane-1,3-diamine)] to oligonucleotides and the X-ray crystal structure of [PtCl2(cis-cyclohexane-1,3-diamine)]·dimethylformamide†
Cham, S. Tsuey; Diakos, Connie I.; Ellis, Leanne T.; Fenton, Ronald R.; Munk, Vivienne P.; Messerle, Barbara A.; Hambley, Trevor W.; Journal of the Chemical Society, Dalton Transactions  (2001) 2769–; doi:10.1039/b104502b

data_7010847
_publ_contact_author
;
Dr Trevor W. Hambley
School of Chemistry
University of Sydney
;
_publ_section_title
;
 Isomer formation in the binding of
 [PtCl2(cis-cyclohexane-1,3-diamine)] to oligonucleotides and the X-ray
 crystal structure of
 [PtCl2(cis-cyclohexane-1,3-diamine)]&#x00B7;dimethylformamide&#x2020;
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2769
_journal_paper_doi               10.1039/b104502b
_journal_year                    2001
_chemical_formula_sum            'C9 H21 Cl2 N3 O Pt'
_chemical_formula_weight         453.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             1999-11-09
_audit_creation_method           'by teXsan v1.8'
_audit_update_record             ?
_cell_angle_alpha                70.00(2)
_cell_angle_beta                 80.87(2)
_cell_angle_gamma                83.58(2)
_cell_formula_units_Z            2
_cell_length_a                   7.690(1)
_cell_length_b                   8.358(2)
_cell_length_c                   12.149(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     723.1(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      273.2
_diffrn_measurement_device       unknown
_diffrn_orient_matrix_UB_11      -0.02040
_diffrn_orient_matrix_UB_12      0.11983
_diffrn_orient_matrix_UB_13      0.00099
_diffrn_orient_matrix_UB_21      -0.01590
_diffrn_orient_matrix_UB_22      -0.04347
_diffrn_orient_matrix_UB_23      0.08839
_diffrn_orient_matrix_UB_31      0.12927
_diffrn_orient_matrix_UB_32      0.00549
_diffrn_orient_matrix_UB_33      -0.00059
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00928
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2663
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.020
_exptl_absorpt_correction_T_max  0.448
_exptl_absorpt_correction_T_min  0.346
_exptl_absorpt_correction_type
;
analytical (de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    2.082
_exptl_crystal_density_meas      ?
_exptl_crystal_description       unknown
_exptl_crystal_F_000             432.00
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         1.88
_refine_diff_density_min         -1.13
_refine_ls_extinction_coef       0.0000128(3)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   2.758
_refine_ls_goodness_of_fit_obs   2.758
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_obs          0.0229
_refine_ls_shift/esd_max         0.0056
_refine_ls_shift/esd_mean        0.0353
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w == 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0232
_refine_ls_wR_factor_obs         0.0232
_reflns_number_observed          2411
_reflns_number_total             2531
_reflns_observed_criterion       >2.50\s(I)
_cod_data_source_file            b104502b.txt
_cod_data_source_block           TCH1
_cod_depositor_comments
;
 Correcting the data name order in the GEOM_TORSION loop.

 Antanas Vaitkus,
 2018-08-08

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w == 1/[\s^2^(Fo) +
0.00000|Fo|^2^]' 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) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C9 H21 Cl2 N3 O Pt '
_cod_database_code               7010847