Synthesis, solution and electrochemical behaviour of new aza-crown ethers derived from biphenyl
Costero, Ana M.; Monrabal, Elena; Andreu, Cecilia; Martínez-Máñez, Ramón; Soto, Juan; Padilla-Tosta, Miguel; Pardo, Teresa; Ochando, Luis E.; Amigó, José M.; Journal of the Chemical Society, Dalton Transactions  (2000) 361–; doi:10.1039/a906342k

data_7008891
_publ_section_title
;
 Synthesis, solution and electrochemical behaviour of new aza-crown
 ethers derived from biphenyl
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              361
_journal_paper_doi               10.1039/a906342k
_journal_year                    2000
_chemical_formula_sum            'C31 H41 Hg2 N7 O4'
_chemical_formula_weight         976.89
_chemical_name_systematic
; 
 ? 
;
_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                71.863(18)
_cell_angle_beta                 72.742(17)
_cell_angle_gamma                68.98(2)
_cell_formula_units_Z            2
_cell_length_a                   10.941(3)
_cell_length_b                   11.270(3)
_cell_length_c                   16.785(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1795.6(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6523
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    8.582
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_correction_T_min  0.6318
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Orange-yellowish
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         4.920
_refine_diff_density_min         -2.774
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          1.432
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+13.8443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                5191
_reflns_number_total             6289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a906342k.txt
_cod_data_source_block           hg007
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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.

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-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_original_cell_volume        1795.7(8)
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               7008891