Chloro(phenyl)(1<i>H</i>-pyrazole-κ<i>N</i>^2^)(triphenylphosphine-κ<i>P</i>)palladium(II)
Canty, Allan J.; Skelton, Brian W.; White, Allan, H.; Acta Crystallographica Section C 60 (2004) m405–m406; doi:10.1107/S010827010401491X

data_2014287
_publ_section_title
Chloro(phenyl)(1<i>H</i>-pyrazole-\k<i>N</i>^2^)(triphenylphosphine-\k<i>P</i>)palladium(II)
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m405
_journal_page_last               m406
_journal_paper_doi               10.1107/S010827010401491X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Pd (C6 H5) Cl (C3 H4 N2) (C18 H15 P1)]'
_chemical_formula_moiety         'C27 H24 Cl1 N2 P1 Pd1'
_chemical_formula_sum            'C27 H24 Cl N2 P Pd'
_chemical_formula_weight         549.37
_chemical_name_systematic
;
Chloro(phenyl)(1H-pyrazole-\kN^2^)(triphenylphosphine)palladium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                72.85(4)
_cell_angle_beta                 88.21(3)
_cell_angle_gamma                63.55(3)
_cell_formula_units_Z            2
_cell_length_a                   9.817(2)
_cell_length_b                   10.797(5)
_cell_length_c                   13.523(7)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      15.6
_cell_measurement_theta_min      14.5
_cell_volume                     1217.8(10)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'Xtal (Hall et al., 1995)'
_computing_molecular_graphics    Xtal
_computing_publication_material  'BONDLA and CIFIO in Xtal'
_computing_structure_refinement  'CRYLSQ in Xtal'
_computing_structure_solution    Xtal
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4265
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         60
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'ABSORB in XTAL; Hall et al., 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.768
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.278
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.101
_refine_ls_wR_factor_ref         0.076
_reflns_number_gt                3887
_reflns_number_total             4265
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1458.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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:

'_exptl_crystal_density_meas' value 'not measured' 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_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C27 H24 Cl1 N2 P1 Pd1'
_cod_database_code               2014287
_cod_database_fobs_code          2014287