Synthesis and Study of Bidentate Benzimidazolylidene−Group 10 Metal Complexes and Related Main-Chain Organometallic Polymers
Boydston, Andrew J.; Rice, Jonathan D.; Sanderson, Matthew D.; Dykhno, Olga L.; Bielawski, Christopher W.; Organometallics 25 (2006) 6087–; doi:10.1021/om060494u

data_4074261
_publ_section_title
;
 Synthesis and Study of Bidentate Benzimidazolylidene&#x2212;Group 10
 Metal Complexes and Related Main-Chain Organometallic Polymers
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6087
_journal_paper_doi               10.1021/om060494u
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         ' 2 C17 H17 N2 O 1-, Pd 2+, H2 O'
_chemical_formula_sum            'C34 H36 N4 O3 Pd'
_chemical_formula_weight         655.07
_chemical_name_systematic
;
 ?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.2940(15)
_cell_angle_beta                 102.5920(14)
_cell_angle_gamma                99.4230(14)
_cell_formula_units_Z            4
_cell_length_a                   12.4990(4)
_cell_length_b                   13.8210(5)
_cell_length_c                   18.5590(7)
_cell_measurement_reflns_used    10032
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     3083.93(19)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.621
_diffrn_measured_fraction_theta_max 0.621
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1604
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12704
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     761
_refine_ls_number_reflns         12706
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.136
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                6894
_reflns_number_total             12706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060494usi20061002_112533.cif
_cod_data_source_block           b4ab78b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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-1
_cod_database_code               4074261