A Second Polymorph of 2,2'-Bipyridyl(methyl)(phenyl)palladium(II)
Spek, A. L.; Janssen, M. D.; Markies, B. A.; van Koten, G.; Acta Crystallographica Section C 52 (1996) 868–871; doi:10.1107/S0108270195014909

data_2004672
_publ_section_title
;
 A Second Polymorph of 2,2'-Bipyridyl(methyl)(phenyl)palladium(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              868
_journal_page_last               871
_journal_paper_doi               10.1107/S0108270195014909
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pd (C H3) (C6 H5) (C10 H8 N2]'
_chemical_formula_sum            'C17 H16 N2 Pd'
_chemical_formula_weight         354.75
_chemical_name_systematic
;
(2,2'-bipyridyl)(methyl)(phenyl)palladium(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'
_cell_angle_alpha                90
_cell_angle_beta                 112.080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   25.303(3)
_cell_length_b                   9.953(4)
_cell_length_c                   25.071(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      5.8
_cell_volume                     5851(3)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4-Version 5 Software'
_computing_data_reduction        'HELENA (Spek, 1993)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR (Altomare et al., 1993)'
_diffrn_ambient_temperature      300
_diffrn_measurement_device       'Enraf-Nonius CAD4T/rotating anode'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source
'Enraf-Nonius CAD-4T rotating anode/broad focus'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10817
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         21.49
_diffrn_reflns_theta_min         0.87
_diffrn_standards_decay_%        8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.26
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.555
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.023
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         6631
_refine_ls_R_factor_obs          0.069
_refine_ls_shift/esd_max         -0.068
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+135.3909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.19
_reflns_number_observed          2362
_reflns_number_total             6631
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1331.cif
_cod_data_source_block           s520a
_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:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(Fo^2^)+135.3909P]
where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=1/[\s^2^(Fo^2^)+135.3909P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        ' C17 H16 N2 Pd'
_cod_database_code               2004672