Tetrapalladium(II) Bisazobenzene and Azoazoxybenzene Complexes: Syntheses, Electronic Structures, and Optical Properties
Blackburn, Octavia A.; Coe, Benjamin J.; Helliwell, Madeleine; Organometallics 30 (2011) 4910–; doi:10.1021/om200479g

data_4064987
_publ_section_title
;
 Tetrapalladium(II) Bisazobenzene and Azoazoxybenzene Complexes:
 Syntheses, Electronic Structures, and Optical Properties
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4910
_journal_paper_doi               10.1021/om200479g
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C36 H50 N4 O2'
_chemical_formula_sum            'C36 H50 N4 O2'
_chemical_formula_weight         570.80
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_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
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_cell_angle_beta                 96.340(3)
_cell_angle_gamma                102.416(3)
_cell_formula_units_Z            1
_cell_length_a                   5.4082(9)
_cell_length_b                   9.1179(15)
_cell_length_c                   16.912(3)
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_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.32
_cell_volume                     797.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       6
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4696
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             310
_exptl_crystal_size_max          0.60
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_refine_diff_density_max         0.274
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3194
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_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                2310
_reflns_number_total             3194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200479g_si_002.cif
_cod_data_source_block           6H2
_cod_depositor_comments
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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 

 Adding full bibliography for 4064987--4064989.cif.
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_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064987