trans-Dichloro-bis(1-(2'-hydroxyethyl)-2-methyl-5-nitroimidazole-N3)- palladium(ii)
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.; Azam, A.; Crystal Structure Report Archive  (2000) 99–; doi:

data_1519261
_publ_section_title
;
 trans-Dichloro-bis(1-(2'-hydroxyethyl)-2-methyl-5-nitroimidazole-N3)-
 palladium(ii)
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              99
_journal_year                    2000
_chemical_formula_sum            'C12 H18 Cl2 N6 O6 Pd'
_chemical_formula_weight         519.62
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1328(14)
_cell_length_b                   20.699(4)
_cell_length_c                   7.1455(14)
_cell_measurement_reflns_used    11269
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     946.8(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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\F & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10091
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0048(7)
_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   0.959
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.561
_refine_ls_shift/su_mean         0.150
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+1.1052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                1872
_reflns_number_total             2165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-99.cif
_cod_data_source_block           00mau002
_cod_depositor_comments
;
Citation :
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. and Azam, A. (2000) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/99)

More at:
http://ecrystals.chem.soton.ac.uk/99/

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        946.8(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1519261