(1<i>R</i>,2<i>R</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>)-2,3-Bis[(2<i>S</i>')-2-acetoxy-2-phenylacetoxy]-4-azido-1-[(2,4-dinitrophenyl)hydrazonomethyl]bicyclo[3.1.0]hexane
Li, Jing; Lowary, Todd L.; McDonald, Robert; Acta Crystallographica Section E 64 (2008) o459–o460; doi:10.1107/S1600536808000718

data_2217422
_publ_section_title
(1<i>R</i>,2<i>R</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>)-2,3-Bis[(2<i>S</i>')-2-acetoxy-2-phenylacetoxy]-4-azido-1-[(2,4-dinitrophenyl)hydrazonomethyl]bicyclo[3.1.0]hexane
_journal_coeditor_code           BQ2060
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o459
_journal_page_last               o460
_journal_paper_doi               10.1107/S1600536808000718
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C33 H29 N7 O12'
_chemical_formula_moiety         'C33 H29 N7 O12'
_chemical_formula_sum            'C33 H29 N7 O12'
_chemical_formula_weight         715.63
_chemical_melting_point          333
_chemical_name_systematic
;
(1R,2R,3R,4R,5S)-2,3-Bis[(2S')-2-acetoxy-2-phenylacetoxy]-4-azido-1-[(2,4-
dinitrophenyl)hydrazonomethyl]bicyclo[3.1.0]hexane
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.006(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8522(11)
_cell_length_b                   17.747(3)
_cell_length_c                   13.729(2)
_cell_measurement_reflns_used    4802
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      22.44
_cell_measurement_theta_min      2.30
_cell_volume                     1648.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker SMART 1000 CCD area-detector/PLATFORM'
_diffrn_measurement_method       \w
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13919
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.9955
_exptl_absorpt_correction_T_min  0.7565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.233
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.1(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         3905
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0581P)^2^+0.2055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                3150
_reflns_number_total             3905
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2060.cif
_cod_data_source_block           III
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2217422
_cod_database_fobs_code          2217422