(<i>SP</i>-4-2)-(4,4'-Di-<i>tert</i>-butyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')diiodidopalladium(II)
Jones, Peter G.; Fernández-Rodríguez, María J.; Martínez-Martínez, Antonio J.; Acta Crystallographica Section E 63 (2007) m2758–m2758; doi:10.1107/S1600536807050830

data_2215814
_publ_section_title
(<i>SP</i>-4-2)-(4,4'-Di-<i>tert</i>-butyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')diiodidopalladium(II)
_journal_coeditor_code           BT2547
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2758
_journal_page_last               m2758
_journal_paper_doi               10.1107/S1600536807050830
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd I2 (C18 H24 N2)]'
_chemical_formula_moiety         'C18 H24 I2 N2 Pd'
_chemical_formula_sum            'C18 H24 I2 N2 Pd'
_chemical_formula_weight         628.59
_chemical_name_systematic
;
(SP-4-2)-(4,4'-Di-<i>tert</i>-butyl-2,2'-bipyridine-
\k<i>N</i>,\k<i>N</i>')diiodidopalladium(II)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.290(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7201(6)
_cell_length_b                   19.4695(16)
_cell_length_c                   13.4120(11)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.81
_cell_measurement_theta_min      2.60
_cell_volume                     1983.5(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            65072
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    4.050
_exptl_absorpt_correction_T_max  0.7647
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.953
_refine_diff_density_min         -2.640
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         5132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+20.9904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                4403
_reflns_number_total             5132
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2547.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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215814
_cod_database_fobs_code          2215814