Dibromo(1,1'-dimethyl-3,3'-methylenediimidazoline-2,2'-diylidene)palladium(II)
Herdtweck, E.; Muehlhofer, M.; Strassner, T.; Acta Crystallographica Section E 59 (2003) m970–m971; doi:10.1107/S1600536803021251

data_2202708
_publ_section_title
Dibromo(1,1'-dimethyl-3,3'-methylenediimidazoline-2,2'-diylidene)palladium(II)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m970
_journal_page_last               m971
_journal_paper_doi               10.1107/S1600536803021251
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Pd Br2 (C9 H12 N4)]'
_chemical_formula_moiety         'C9 H12 Br2 N4 Pd'
_chemical_formula_sum            'C9 H12 Br2 N4 Pd'
_chemical_formula_weight         442.45
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.4670(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.56140(10)
_cell_length_b                   16.0701(2)
_cell_length_c                   10.2978(2)
_cell_measurement_reflns_used    2524
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.46
_cell_volume                     1327.36(3)
_computing_cell_refinement       'DENZO (Nonius, 2001)'
_computing_data_collection       'KappaCCD Control Software (Nonius, 2001)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius \k-CCD'
_diffrn_measurement_method       '\f and \w rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23418
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.398
_exptl_absorpt_correction_T_max  0.330
_exptl_absorpt_correction_T_min  0.103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo-SMN (Nonius, 2001b),
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       fragment
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.784
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0687P)^2^+0.4868P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                2130
_reflns_number_total             2422
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6111.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202708
_cod_database_fobs_code          2202708