Directed secondary interactions in transition metal complexes of tripodal pyrrole imine and amide ligands
Hart, John S.; Nichol, Gary S.; Love, Jason B.; Dalton Transactions 41 (2012) 5785–; doi:10.1039/c2dt30539a

data_7019045
_publ_section_title
;
 Directed secondary interactions in transition metal complexes of tripodal
 pyrrole imine and amide ligands
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              5785
_journal_paper_doi               10.1039/c2dt30539a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C35 H47 N6 Pd, C H Cl3, Cl'
_chemical_formula_sum            'C36 H48 Cl4 N6 Pd'
_chemical_formula_weight         813.00
_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'
_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                 108.888(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.130(2)
_cell_length_b                   11.0690(14)
_cell_length_c                   20.818(3)
_cell_measurement_reflns_used    5169
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.9202
_cell_measurement_theta_min      2.9403
_cell_volume                     3734.8(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1042
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'_diffrn_measurement_method'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16832
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies, 2010'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.2380
_exptl_crystal_size_mid          0.1240
_exptl_crystal_size_min          0.1075
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         4554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+4.2277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                3473
_reflns_number_total             4554
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt30539a.txt
_cod_data_source_block           '[Pd(ClH2L1)]'
_cod_original_cell_volume        3734.7(8)
_cod_database_code               7019045