Biphenyl-4,4'-diyl bis(2,2,5,5-tetramethyl-1-oxyl-3-pyrroline-3-carboxylate)
Margraf, Dominik; Schuetz, Denise; Prisner, Thomas F.; Bats, Jan W.; Acta Crystallographica Section E 65 (2009) o1784–; doi:10.1107/S1600536809024659

data_2222792
_publ_section_title
;
 Biphenyl-4,4'-diyl
 bis(2,2,5,5-tetramethyl-1-oxyl-3-pyrroline-3-carboxylate)
;
_journal_coeditor_code           LH2852
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1784
_journal_paper_doi               10.1107/S1600536809024659
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C30 H34 N2 O6'
_chemical_formula_moiety         'C30 H34 N2 O6'
_chemical_formula_sum            'C30 H34 N2 O6'
_chemical_formula_weight         518.59
_chemical_name_systematic
;
Biphenyl-4,4'-diyl bis(2,2,5,5-tetramethyl-1-oxyl-3-pyrroline-3-carboxylate)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 96.059(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.931(2)
_cell_length_b                   9.461(3)
_cell_length_c                   20.805(4)
_cell_measurement_reflns_used    77
_cell_measurement_temperature    169(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1356.6(6)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      169(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11267
_diffrn_reflns_theta_full        29.59
_diffrn_reflns_theta_max         30.48
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         141
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0489
_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^)+(0.06P)^2^+0.9P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                1552
_reflns_number_total             2074
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2852.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-C 2yc'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2222792
_cod_database_fobs_code          2222792