Palladium complexes of 6-aminofulvene-2-aldiminate (AFA) ligands.
Bailey, Philip J.; Collins, Anna; Haack, Peter; Parsons, Simon; Rahman, Mahmudur; Smith, Damian; White, Fraser J.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1591–1597; doi:10.1039/b914707a

data_7024308
_publ_section_title
;
 Palladium complexes of 6-aminofulvene-2-aldiminate (AFA) ligands.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1591
_journal_page_last               1597
_journal_paper_doi               10.1039/b914707a
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        'MM Rahman, reaction MMR908 '
_chemical_formula_moiety         'C27 H28 N4 Pd1'
_chemical_formula_sum            'C27 H28 N4 Pd'
_chemical_formula_weight         514.95
_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
_audit_creation_date             07-03-11
_audit_creation_method           CRYSTALS_ver_12.83
_cell_angle_alpha                90
_cell_angle_beta                 94.160(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5970(3)
_cell_length_b                   16.3536(5)
_cell_length_c                   13.4978(4)
_cell_measurement_reflns_used    4533
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     2332.99(12)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19154
_diffrn_reflns_theta_full        27.924
_diffrn_reflns_theta_max         29.707
_diffrn_reflns_theta_min         1.959
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_recrystallization_method
;
Slow diffusion of hexane (top layer) into CH2Cl2 solution (bottom layer).
;
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6128
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001081
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 0.00P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0995
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0995
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4650
_reflns_number_total             6128
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_scale          0.3374(2)
_oxford_structure_analysis_title 'pb7001 in P21/n solved sir92'
_cod_data_source_file            b914707a.txt
_cod_data_source_block           pb7001
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C27 H28 N4 Pd1'
_cod_database_code               7024308