4,8,9,10-Tetrakis(4-methoxyphenyl)-1,3-diazaadamantan-6-one benzene solvate
Krishnakumar, R. V.; Vijayakumar, V.; Sundaravadivelu, M.; Natarajan, S.; Perumal, S.; Selvaraj, S.; Acta Crystallographica Section E 57 (2001) o305–o306; doi:10.1107/S1600536801003956

data_2200192
_publ_section_title
;
 4,8,9,10-Tetrakis(4-methoxyphenyl)-1,3-diazaadamantan-6-one benzene
 solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o305
_journal_page_last               o306
_journal_paper_doi               10.1107/S1600536801003956
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C36 H36 N2 O5, C6 H6'
_chemical_formula_moiety         'C36 H36 N2 O5, C6 H6'
_chemical_formula_sum            'C42 H42 N2 O5'
_chemical_formula_weight         654.78
_chemical_name_systematic
;
4,8,9,10-Tetra(4-methoxyphenyl)-1,3-diazaadamantan-6-one-benzene solvate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6240(5)
_cell_length_b                   26.0007(16)
_cell_length_c                   8.2207(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      16
_cell_volume                     3553.3(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       /w-2/q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0102
_diffrn_reflns_av_sigmaI/netI    .0350
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3401
_diffrn_reflns_theta_max         69.95
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        .1
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .638
_exptl_absorpt_correction_T_max  .892
_exptl_absorpt_correction_T_min  .864
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    none
_exptl_crystal_description       needles
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .18
_refine_diff_density_max         .289
_refine_diff_density_min         -.197
_refine_ls_extinction_coef       .00090(11)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          .1083
_refine_ls_R_factor_gt           .0662
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0399P)^2^+6.1627P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1913
_reflns_number_gt                2226
_reflns_number_total             3401
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6059.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2200192