H-Bond-Driven Supramolecular Architectures of the Syn and Anti Isomers of the Dioxime of Bicyclo[3.3.1]nonane-3,7-dione
Nicoleta Toşa; Attila Bende; Richard Attila Varga; Anamaria Terec; Ioan Bratu; Ion Grosu; Journal of Organic Chemistry 74 (2009) 3944–3947; doi:10.1021/jo900484v

data_4024550
_publ_contact_author_address
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Organic Chemistry Department
Faculty of Chemistry and Chemical Engineering
Babes-Bolyai University Cluj-Napoca
11 Arany Janos Str.
400028 - Cluj-Napoca
Phone: 40-264-593833
Fax: 40-264-590818.
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_publ_contact_author_email       igrosu@chem.ubbcluj.ro
_publ_contact_author_name        'Ion Grosu'
_publ_section_title
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H-Bond-Driven Supramolecular Architectures of the Syn and Anti Isomers of the
Dioxime of Bicyclo[3.3.1]nonane-3,7-dione
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_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3944
_journal_page_last               3947
_journal_paper_doi               10.1021/jo900484v
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C18 H28 N4 O4'
_chemical_formula_sum            'C18 H28 N4 O4'
_chemical_formula_weight         364.44
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7089(17)
_cell_length_b                   11.4168(17)
_cell_length_c                   14.228(2)
_cell_measurement_reflns_used    3417
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.86
_cell_volume                     1902.0(5)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12624
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_correction_T_min  0.9794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, 2001.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.284
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.1282
_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^)+(0.0029P)^2^+5.4187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                1554
_reflns_number_total             1673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo900484v_si_002.cif
_cod_data_source_block           309rich
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
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_cod_original_sg_symbol_H-M      'Pbca '
_cod_database_code               4024550