Copper(I) complexes of bis(2-(diphenylphosphino)phenyl) ether: synthesis, reactivity, and theoretical calculations.
Venkateswaran, Ramalingam; Balakrishna, Maravanji S.; Mobin, Shaikh M.; Tuononen, Heikki M.; Inorganic chemistry 46 (2007) 6535–6541; doi:10.1021/ic7005474

data_4339215
_publ_section_title
;
 Copper(I) complexes of bis(2-(diphenylphosphino)phenyl) ether: synthesis,
 reactivity, and theoretical calculations.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6535
_journal_page_last               6541
_journal_paper_doi               10.1021/ic7005474
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C72 H56 B Cu F4 O2 P4'
_chemical_formula_weight         1227.40
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
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_cell_angle_beta                 90.00
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_cell_length_a                   20.1286(16)
_cell_length_b                   24.5174(17)
_cell_length_c                   24.833(3)
_cell_measurement_reflns_used    43093
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.2322
_cell_measurement_theta_min      2.9648
_cell_volume                     12255(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            98782
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.8943
_exptl_absorpt_correction_T_min  0.8472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5072
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_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.030
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         10745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1025P)^2^+0.2496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                8081
_reflns_number_total             10745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7005474-file002.cif
_cod_data_source_block           msb022a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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        12255.1(18)
_cod_database_code               4339215