The structural convergence of two aromatic inclusion host families
Ashmore, Jason; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L.; CrystEngComm 10 (2008) 131–; doi:10.1039/b713854g

data_7201725
_publ_section_title
;
 The structural convergence of two aromatic inclusion host families
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              131
_journal_paper_doi               10.1039/b713854g
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C35 H26 N2'
_chemical_formula_sum            'C35 H26 N2'
_chemical_formula_weight         474.6
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_cell_angle_alpha                90
_cell_angle_beta                 109.838(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.603(2)
_cell_length_b                   26.188(4)
_cell_length_c                   10.334(2)
_cell_measurement_temperature    150
_cell_volume                     2444.6(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'
_computing_structure_refinement  'RAELS, (Rae, 1989)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23624
_diffrn_reflns_theta_max         28.3
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000.0
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.65
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4718
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                4718
_reflns_number_total             5822
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b713854g.txt
_cod_data_source_block           DRB303
_cod_original_cell_volume        2445(1)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7201725