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_4338849
_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            'C54 H53 Cu N P3'
_chemical_formula_weight         872.42
_chemical_name_common            PNCu(PPh3)2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.135(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.764(2)
_cell_length_b                   18.894(4)
_cell_length_c                   22.199(4)
_cell_measurement_reflns_used    5678
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.84
_cell_measurement_theta_min      2.16
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_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)
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_diffrn_measured_fraction_theta_max 0.862
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_diffrn_reflns_limit_k_min       -30
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_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            73459
_diffrn_reflns_theta_full        36.01
_diffrn_reflns_theta_max         36.01
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             1832
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_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          0.0704
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                11486
_reflns_number_total             18249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7009513-file003.cif
_cod_data_source_block           ajmm03
_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        4469.0(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4338849