Molecular structure of and exchange coupling in a bis(semiquinone) complex
Shultz, David A.; Bodnar, Scot H.; Kampf, Jeff W.; Chemical Communications  (2001) 93–; doi:10.1039/b008037n

data_7111158
_publ_section_title
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 Molecular structure of and exchange coupling in a bis(semiquinone)
 complex
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_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              93
_journal_paper_doi               10.1039/b008037n
_journal_year                    2001
_chemical_formula_sum            'C126 H160 B2 N12 O8.25 Zn2'
_chemical_formula_weight         2127.02
_chemical_name_systematic
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 ?

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_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.546(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.110(4)
_cell_length_b                   18.827(2)
_cell_length_c                   38.448(4)
_cell_measurement_reflns_used    959
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      20.24
_cell_measurement_theta_min      2.49
_cell_volume                     24233(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1312
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            184229
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         0.62
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             9088
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.967
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.00029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2655
_refine_ls_number_reflns         34986
_refine_ls_number_restraints     360
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1321P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2174
_refine_ls_wR_factor_ref         0.2573
_reflns_number_gt                16422
_reflns_number_total             34986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008037nsup1.cif
_cod_data_source_block           s267
_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      P2(1)/n
_cod_database_code               7111158