<i>trans</i>-Dichlorobis(metronidazole)palladium(II), [PdCl~2~(C~6~H~9~N~3~O~3~)~2~]
De Bondt, Hendrik L.; Blaton, N.M.; Peeters, O.M.; De Ranter, C.J.; Acta Crystallographica Section C 50 (1994) 180–181; doi:10.1107/S0108270193006882

data_2009450
_publ_contact_author
;
 De Bondt, Hendrik L.      Department of Chemistry and Lawrence Berkeley
                           Laboratory, University of California, Berkeley
                           CA 94720
;
_publ_section_title
;
 <i>trans</i>-Dichlorobis(metronidazole)palladium(II),
 [PdCl~2~(C~6~H~9~N~3~O~3~)~2~]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              180
_journal_page_last               181
_journal_paper_doi               10.1107/S0108270193006882
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     '(Pd (C6 H9 N3 O3)2  Cl2'
_chemical_formula_sum            'C12 H18 Cl2 N6 O6 Pd'
_chemical_formula_weight         519.62
_chemical_name_systematic
' trans-dichlorobis(metronidazole)palladium(II)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 122.280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.134(3)
_cell_length_b                   20.971(6)
_cell_length_c                   7.635(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     965.7(6)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'DREAM (Blessing, 1987)'
_computing_molecular_graphics    'FRODO (Jones, 1978)'
_computing_structure_refinement  'Enraf-Nonius SDP-Plus (Frenz, 1985)'
_computing_structure_solution    'MULTAN (Main et al., 1982)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Stoe STADI4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  2.09
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4345
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_description       bar
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.252
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1508
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F^2^/[(\s^2^(F^2^) + (0.02F^2^)^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          1508
_reflns_number_total             2203
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            gr1010.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '293K' was changed to '293' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '293K' was changed to '293' - the
value should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian'
changed to 'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F^2^/[(\s^2^(F^2^) +
(0.02F^2^)^2^)]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F^2^/[(\s^2^(F^2^) + (0.02F^2^)^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        965.9(5)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C12 H18 Cl2 N6 O6 Pd1'
_cod_database_code               2009450