Influence of the Apical Ligand in the Thermotropic Mesomorphism of Cationic Copper-Based Surfactants
Jeffery A. Driscoll; Paul H. Keyes; Mary Jane Heeg; Paul A. Heiney; Claudio N. Verani; Inorganic Chemistry 47 (2008) 7225–7232; doi:10.1021/ic8005162

data_4305519
_publ_contact_author             'Claudio N. Verani'
_publ_contact_author_address
; Department of Chemistry
Wayne State University
5101 Cass Ave.
Detroit, Michigan 48202
U.S.A.
;
_publ_contact_author_email       cnverani@chem.wayne.edu
_publ_contact_author_phone       '313 577 1076'
_publ_section_title
;
Influence of the Apical Ligand in the Thermotropic Mesomorphism of Cationic
Copper-Based Surfactants
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7225
_journal_page_last               7232
_journal_paper_doi               10.1021/ic8005162
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C40 H72 Cu N6 O6'
_chemical_formula_weight         796.58
_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                79.7670(10)
_cell_angle_beta                 78.7590(10)
_cell_angle_gamma                69.3760(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5722(2)
_cell_length_b                   11.6249(3)
_cell_length_c                   21.4333(5)
_cell_measurement_reflns_used    7486
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.3
_cell_volume                     2173.85(9)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_method       'Bruker APEX2'
_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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            58689
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.9572
_exptl_absorpt_correction_T_min  0.9120
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat rod'
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         10814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0470P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                7831
_reflns_number_total             10814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8005162-file001_1.cif
_cod_data_source_block           rnit
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_database_code               4305519