Chloro{1-[(dimethylamino)methyl-κ<i>N</i>]-1<i>H</i>-indolyl-κ<i>C</i>^2^}(triphenylphosphine-κ<i>P</i>)palladium(II) dichloromethane solvate
Cooper, Richard I.; Cowley, Andrew R.; Capito, Elena; Brown, John M.; Ricci, Alfredo; Acta Crystallographica Section E 61 (2005) m585–m586; doi:10.1107/S1600536804033227

data_2205378
_publ_section_title
;Chloro{1-[(dimethylamino)methyl-\k<i>N</i>]-1<i>H</i>-indolyl-\k<i>C</i>^2^}(triphenylphosphine-\k<i>P</i>)palladium(II)
 dichloromethane solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m585
_journal_page_last               m586
_journal_paper_doi               10.1107/S1600536804033227
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pd (C11 H13 N2) Cl (C18 H15 P)], C H2 Cl2'
_chemical_formula_moiety         'C29 H28 Cl N2 P Pd, C H2 Cl2'
_chemical_formula_sum            'C30 H30 Cl3 N2 P Pd'
_chemical_formula_weight         662.31
_chemical_melting_point          400(2)
_chemical_name_systematic
;
Chloro{1-[(dimethylamino)methyl-\kN]-1H-indole-\kC^2^}(triphenylphosphine-
\kP)palladium(II)
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 102.9338(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.03240(10)
_cell_length_b                   23.9623(3)
_cell_length_c                   11.24370(10)
_cell_measurement_reflns_used    6527
_cell_measurement_temperature    190
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     2896.99(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12861
_diffrn_reflns_theta_full        27.479
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         1.700
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9977
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6593
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.000800
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + 0.02 + 2.41P] where P = [max(F~o~^2^,0) + 2F~c~^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0587
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                5789
_reflns_number_total             6622
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6315.cif
_cod_data_source_block           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 2.4.1 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/n'
_cod_database_code               2205378
_cod_database_fobs_code          2205378