Pseudopolymorph and Charge-Transfer Co-Crystal of Disubstituted Adamantane containing Dimethoxyphenol Moieties
Tominaga, Masahide; Katagiri, Kosuke; Azumaya, Isao; Crystal Growth & Design 9 (2009) 3692–; doi:10.1021/cg900404h

data_4511138
_publ_section_title
;
 Pseudopolymorph and Charge-Transfer Co-Crystal of Disubstituted
 Adamantane containing Dimethoxyphenol Moieties
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3692
_journal_paper_doi               10.1021/cg900404h
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C32 H35 N3 O12'
_chemical_formula_weight         653.63
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                74.058(5)
_cell_angle_beta                 79.495(6)
_cell_angle_gamma                88.624(6)
_cell_formula_units_Z            2
_cell_length_a                   6.609(4)
_cell_length_b                   15.325(8)
_cell_length_c                   15.669(8)
_cell_measurement_reflns_used    4152
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.85
_cell_measurement_theta_min      2.20
_cell_volume                     1499.8(14)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.842
_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  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7283
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_correction_T_min  0.9566
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0395
_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^)+(0.1000P)^2^+0.0787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                4824
_reflns_number_total             5616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900404h_si_001.cif
_cod_data_source_block           Crystal_1+2_(type_III)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1499.7(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511138