Oxidation-resistant, sterically demanding phenanthrolines as supporting ligands for copper(i) nitrene transfer catalystsElectronic Supplementary Information (ESI) available: Synthesis of 1?4?, with spectroscopic and analytical details; crystallographic data plus additional structures. See http://www.rsc.org/suppdata/cc/b4/b404515g/
Hamilton, Charles W.; Laitar, David S.; Sadighi, Joseph P.; Chemical Communications  (2004) 1628–1629; doi:10.1039/b404515g

data_7110308
_publ_section_title
;
 Oxidation-resistant, sterically demanding phenanthrolines as supporting
 ligands for copper(i) nitrene transfer catalystsElectronic Supplementary
 Information (ESI) available: Synthesis of 1?4?, with spectroscopic and
 analytical details; crystallographic data plus additional structures. See
 http://www.rsc.org/suppdata/cc/b4/b404515g/
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1628
_journal_page_last               1629
_journal_paper_doi               10.1039/b404515g
_journal_year                    2004
_chemical_formula_sum            'C37 H18 Cl2 Cu F24 N2 Sb'
_chemical_formula_weight         1202.72
_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                88.865(2)
_cell_angle_beta                 85.991(2)
_cell_angle_gamma                72.624(2)
_cell_formula_units_Z            4
_cell_length_a                   12.8498(11)
_cell_length_b                   17.2274(14)
_cell_length_c                   19.3942(16)
_cell_measurement_reflns_used    8494
_cell_measurement_temperature    194(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.54
_cell_volume                     4087.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      194(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25968
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.360
_refine_diff_density_min         -1.530
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.0053(3)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1299
_refine_ls_number_reflns         18329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0822P)^2^+11.6277P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.2015
_reflns_number_gt                14645
_reflns_number_total             18329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b404515gsup1.cif
_cod_data_source_block           03325t
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110308