Metal center dependent coordination modes of a tricarbene ligand
Ramananda Maity; Arnab Rit; Christian Schulte to Brinke; Constantin G. Daniliuc; F. Ekkehardt Hahn; Chem.Commun. 49 (2012) 1011–; doi:10.1039/c2cc37446c

data_7108792
_publ_section_title
;
 Metal center dependent coordination modes of a tricarbene ligand
;
_journal_name_full               Chem.Commun.
_journal_page_first              1011
_journal_paper_doi               10.1039/c2cc37446c
_journal_volume                  49
_journal_year                    2012
_chemical_formula_sum            'C57 H76 F18 N13 O P3 Pd3'
_chemical_formula_weight         1713.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.388(3)
_cell_length_b                   28.553(5)
_cell_length_c                   10.7407(16)
_cell_measurement_temperature    153(2)
_cell_volume                     7172.6(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w and \f 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  0.1187
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            70502
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.8397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.236
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8983
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0642
_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^)+(0.1368P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.2193
_reflns_number_gt                5590
_reflns_number_total             8983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc37446c.txt
_cod_data_source_block           sad
_cod_original_cell_volume        7172.6(18)
_cod_original_sg_symbol_H-M      Pbam
_cod_database_code               7108792