Isomerism in [MCl2(ERR‘)2] (M = Pd, Pt; E = S, Se; R, R‘ = Me, Ph)
Vigo, Ludmila; Risto, Maarit; Jahr, Esther M.; Bajorek, Tom; Oilunkaniemi, Raija; Laitinen, Risto S.; Lahtinen, Manu; Ahlgrén, Markku; Crystal Growth & Design 6 (2006) 2376–; doi:10.1021/cg060348r

data_4508853
_publ_section_title
;
 Isomerism in [MCl2(ERR&#x2018;)2] (M = Pd, Pt; E = S, Se; R, R&#x2018; =
 Me, Ph)
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2376
_journal_paper_doi               10.1021/cg060348r
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C24 H20 Cl2 Pd S2'
_chemical_formula_weight         549.87
_chemical_name_systematic        ' ?'
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 98.1776(12)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   5.81831(12)
_cell_length_b                   17.0020(3)
_cell_length_c                   11.7838(2)
_cell_measurement_temperature    295
_cell_volume                     1153.83(4)
_computing_molecular_graphics    'Diamond 3.0 and Mercury 1.4.1'
_computing_structure_refinement  FULLPROF2000
_computing_structure_solution    'DASH 3.0'
_diffrn_ambient_temperature      295
_diffrn_detector                 PSD-detector
_diffrn_measurement_device_type  'Huber imaging-plate Guinier camera 670'
_diffrn_measurement_method       Guinier-geometry
_diffrn_radiation_monochromator  germanium
_diffrn_radiation_type           X-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_pd_char_colour                  yellow
_pd_meas_2theta_range_inc        0.005000
_pd_meas_2theta_range_max        70.00000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        13001
_pd_proc_2theta_range_inc        0.005000
_pd_proc_2theta_range_max        70.0203
_pd_proc_2theta_range_min        5.0203
_pd_proc_info_data_reduction     none
_pd_proc_info_excluded_regions   70-100
_pd_proc_ls_background_function
;linear interpolation with refineable background points 
for every 2nd degree of two-theta
;
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        6.8279
_pd_proc_ls_prof_wR_expected     4.5554
_pd_proc_ls_prof_wR_factor       9.2257
_pd_proc_wavelength              1.540560
_pd_spec_mounting
' Ground specimen was prepared on 3.5 micron vaseline coated Mylar foil'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_refine_ls_number_parameters     95
_refine_ls_number_reflns         555
_refine_ls_number_restraints     68
_refine_ls_R_I_factor            4.8290
_cod_data_source_file            cg060348rsup6.cif
_cod_data_source_block           PdCl2(SPh2)2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/C'
_cod_database_code               4508853
_pd_proc_ls_prof_cr_factor       10.7518
_pd_proc_ls_prof_cwr_factor      13.1839
_pd_proc_ls_prof_cwr_expected    6.5098
_pd_proc_ls_prof_chi2            4.1016
_pd_proc_ls_prof_echi2           4.2229