Long-lived and efficient emission from mononuclear amidophosphine complexes of copper.
Miller, Alexander J. M.; Dempsey, Jillian L.; Peters, Jonas C.; Inorganic chemistry 46 (2007) 7244–7246; doi:10.1021/ic7009513

data_4338852
_publ_section_title
;
 Long-lived and efficient emission from mononuclear amidophosphine
 complexes of copper.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7244
_journal_page_last               7246
_journal_paper_doi               10.1021/ic7009513
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C59 H62 Cu F3 N O P3'
_chemical_formula_weight         1014.55
_chemical_name_common            '[CF3PN]Cu(PPh3)2'
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.11(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.101(16)
_cell_length_b                   21.70(5)
_cell_length_c                   22.30(4)
_cell_measurement_reflns_used    6808
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.30
_cell_volume                     5232(17)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_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
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_diffrn_reflns_av_R_equivalents  0.1305
_diffrn_reflns_av_sigmaI/netI    0.1234
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            59030
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.0518
_exptl_crystal_size_min          0.037
_refine_diff_density_max         1.541
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         11900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.320
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0617
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                6878
_reflns_number_total             11900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7009513-file003.cif
_cod_data_source_block           ajmm12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5231(17)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4338852