Synthesis and Copper Coordination Chemistry of Hindered 1,4,7-Triazacyclononane Ligands with Amide Appendages
Lisa M. Berreau; Jason A. Halfen; Victor G. Young; William B. Tolman; Inorganic Chemistry 37 (1998) 1091–1098; doi:10.1021/ic971115f

data_4322677
_publ_section_title
;
 Synthesis and Copper Coordination Chemistry of Hindered
 1,4,7-Triazacyclononane Ligands with Amide Appendages
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1091
_journal_page_last               1098
_journal_paper_doi               10.1021/ic971115f
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        'L. Berreau / Prof. W. Tolman'
_chemical_formula_sum            'C21 H40 Cu F6 N4 O7 S2'
_chemical_formula_weight         702.23
_chemical_name_common            95123
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   39.7028(4)
_cell_length_b                   39.7028(4)
_cell_length_c                   10.4657(2)
_cell_measurement_temperature    173(2)
_cell_volume                     14287.0(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            24375
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.82312
_exptl_absorpt_correction_T_min  0.71676
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            Blue-green
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       Block
_exptl_crystal_F_000             6570
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.147
_refine_ls_goodness_of_fit_obs   1.185
_refine_ls_hydrogen_treatment    'riding, isotropic'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_restrained_S_obs      1.185
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_obs          0.0482
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+43.1055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1176
_refine_ls_wR_factor_obs         0.1087
_reflns_number_observed          4675
_reflns_number_total             5596
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971115f_5.cif
_cod_data_source_block           95123
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+43.1055P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+43.1055P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4322677