The Effect of Environment on Molecular Structure: The Crystalline-State Stereochemistry ofN-Methylated Adamantane 1,3-Diammonium Salts
Ergaz, Itzhak; Toscano, Rubén Alfredo; Delgado, Guillermo; Steinberg, Avital; Glaser, Robert; Crystal Growth & Design 8 (2008) 1399–; doi:10.1021/cg0704908

data_4503118
_publ_section_title
;
 The Effect of Environment on Molecular Structure: The Crystalline-State
 Stereochemistry ofN-Methylated Adamantane 1,3-Diammonium Salts
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1399
_journal_paper_doi               10.1021/cg0704908
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C18 H36 N2, 2(H2 O), 2(Br)'
_chemical_formula_sum            'C18 H40 Br2 N2 O2'
_chemical_formula_weight         476.34
_chemical_name_systematic
; 
5,7,N,N,N,N',N',N'-octamethyl-1,3-diaminoadamantane dibromide dihydrate
;
_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                108.774(2)
_cell_angle_beta                 90.969(2)
_cell_angle_gamma                90.791(2)
_cell_formula_units_Z            4
_cell_length_a                   9.1540(10)
_cell_length_b                   14.825(2)
_cell_length_c                   16.722(2)
_cell_measurement_reflns_used    7536
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.23
_cell_volume                     2147.8(5)
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 6.23C (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL V 6.12 (Sheldrick, 2000)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       \w-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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21258
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.787
_exptl_absorpt_correction_T_max  0.7409
_exptl_absorpt_correction_T_min  0.6003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7832
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0378P)^2^+1.7188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                6220
_reflns_number_total             7832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0704908-file010.cif
_cod_data_source_block           032DLG06
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_database_code               4503118