Carbocyclic molecular clefts incorporating hydrogen bonding features
Field, Jeremy D.; Turner, Peter; Harding, Margaret M.; Hatzikominos, Theano; Kim, Linda; New Journal of Chemistry 26 (2002) 720–; doi:10.1039/b109055k

data_7050761
_publ_section_title
;
 Carbocyclic molecular clefts incorporating hydrogen bonding features
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              720
_journal_paper_doi               10.1039/b109055k
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C17.5 H16 N2 O2.5'
_chemical_formula_weight         294.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                98.290(6)
_cell_angle_beta                 104.372(6)
_cell_angle_gamma                84.571(6)
_cell_formula_units_Z            4
_cell_length_a                   10.282(4)
_cell_length_b                   15.615(6)
_cell_length_c                   9.472(4)
_cell_measurement_reflns_used    929
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      24.134
_cell_measurement_theta_min      2.369
_cell_volume                     1455.0(10)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP'
_computing_molecular_graphics
;
teXsan for Windows (MSC, 1997), XSHELL (Bruker, 2000) 
xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
ORTEPII  (Johnson,C.K., 1976). 
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment
;
attached to a thin glass fibre 
;
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12535
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0.002
_diffrn_standards_number         51
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Gaussian (Coppens et al., 1965) 
XPREP  (Bruker, 1995) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.602
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6458
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.320
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                3730
_reflns_number_total             6455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109055k.txt
_cod_data_source_block           mmh22
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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 
;
_cod_original_cell_volume        1455.1(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C17.50 H16 N2 O2.50'
_cod_database_code               7050761