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_7110307
_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            'C49 H14 Cl2 Cu F26 N4 Sb'
_chemical_formula_weight         1408.83
_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                74.479(2)
_cell_angle_beta                 85.194(2)
_cell_angle_gamma                74.395(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5042(13)
_cell_length_b                   14.2178(15)
_cell_length_c                   14.2393(15)
_cell_measurement_reflns_used    3285
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      2.40
_cell_volume                     2349.1(4)
_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      193(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9642
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0013(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   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         6649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0497P)^2^+3.0663P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                5900
_reflns_number_total             6649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b404515gsup1.cif
_cod_data_source_block           03120t
_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               7110307