trans-Dichloro-bis(1-(2-hydroxyethyl)-2-methyl-5-nitroimidazole-N3)- platinum(ii)
Azam, A.; Maurya, M. R.; Naqvi, F.; Mata-Cardenas, B. D.; Cruz-Vega, D. E.; Garza, M. T. G.; Mayer, Thomas A.; Hursthouse, Michael B.; Coles, Simon J.; Bharti, N.; Crystal Structure Report Archive  (2000) 100–; doi:

data_1519246
_publ_section_title
;
 trans-Dichloro-bis(1-(2-hydroxyethyl)-2-methyl-5-nitroimidazole-N3)-
 platinum(ii)
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              100
_journal_year                    2000
_chemical_formula_sum            'C12 H18 Cl2 N6 O6 Pt'
_chemical_formula_weight         608.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9169(14)
_cell_length_b                   21.853(4)
_cell_length_c                   6.7218(13)
_cell_measurement_reflns_used    3488
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     949.9(4)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'CAMERON (Watkin, Pearce 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'Phi and Omega scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4908
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    7.710
_exptl_absorpt_correction_T_max  0.3077
_exptl_absorpt_correction_T_min  0.3077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.764
_refine_diff_density_min         -3.210
_refine_diff_density_rms         0.293
_refine_ls_extinction_coef       0.0222(19)
_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_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0863P)^2^+0.7667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                1832
_reflns_number_total             2123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-100.cif
_cod_data_source_block           00mau003
_cod_depositor_comments
;
Citation :
Azam, A. and Maurya, M. R. and Naqvi, F. and Mata-Cardenas, B. D. and 
Cruz-Vega, D. E. and Garza, M. T. G. and Mayer, Thomas A. and 
Hursthouse, Michael B. and Coles, Simon J. and Bharti, N. (2000) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/100)

More at:
http://ecrystals.chem.soton.ac.uk/100/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        949.9(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1519246