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_4322674
_publ_section_title
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 Synthesis and Copper Coordination Chemistry of Hindered
 1,4,7-Triazacyclononane Ligands with Amide Appendages
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_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        'Lisa Berreau/ Prof. W. Tolman'
_chemical_formula_sum            'C19 H40 Cl2 Cu N4 O5'
_chemical_formula_weight         538.99
_chemical_name_common            96174
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 106.834(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0030(1)
_cell_length_b                   25.8547(3)
_cell_length_c                   12.8547(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2545.85(6)
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12665
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.051
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.051
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_obs          0.0499
_refine_ls_shift/esd_max         0.011
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+7.5101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1201
_refine_ls_wR_factor_obs         0.1151
_reflns_number_observed          4005
_reflns_number_total             4489
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971115f_2.cif
_cod_data_source_block           96174
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+7.5101P] 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^)+(0.0459P)^2^+7.5101P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4322674