(<i>S</i>)-2,2'-Bis(4-nitro-2-pyridyloxy)-1,1'-binaphthalene
Wang, Ruihu; Xu, Lijin; Chen, Gang; Zhou, Zhongyuan; Hong, Maochun; Cao, Rong; Chan, Albert S. C.; Acta Crystallographica Section E 59 (2003) o865–o867; doi:10.1107/S1600536803009292

data_2201997
_publ_section_title
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 (<i>S</i>)-2,2'-Bis(4-nitro-2-pyridyloxy)-1,1'-binaphthalene
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o865
_journal_page_last               o867
_journal_paper_doi               10.1107/S1600536803009292
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C30 H18 N4 O6'
_chemical_formula_moiety         'C30 H18 N4 O6'
_chemical_formula_sum            'C30 H18 N4 O6'
_chemical_formula_weight         530.48
_chemical_name_systematic
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(S)-2,2'-Bis(4-nitro-2-pyridyloxy)-1,1'-binaphthalene
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                96.859(3)
_cell_angle_beta                 104.061(4)
_cell_angle_gamma                108.599(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4573(14)
_cell_length_b                   7.9472(15)
_cell_length_c                   11.748(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.97
_cell_volume                     625.3(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        SMART
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4222
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  .990
_exptl_absorpt_correction_T_min  .980
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             274
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .10
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.153
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         3405
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0549P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                2651
_reflns_number_total             3405
_reflns_threshold_expression     'I >2\s(I)'
_cod_data_source_file            fl6032.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2201997
_cod_database_fobs_code          2201997