Copper(i) and silver(i) complexes of 9,9-dimethyl-4,5-bis(di-tert-butylphosphino)xanthene: photophysical properties and structural rigidity under pressure.
Keller, Sarah; Prescimone, Alessandro; Constable, Edwin C.; Housecroft, Catherine E.; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 17 (2018) 375–385; doi:10.1039/c7pp00432j

data_1548962
_publ_section_title
;
 Copper(i) and silver(i) complexes of
 9,9-dimethyl-4,5-bis(di-tert-butylphosphino)xanthene: photophysical
 properties and structural rigidity under pressure.
;
_journal_issue                   4
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              375
_journal_page_last               385
_journal_paper_doi               10.1039/c7pp00432j
_journal_volume                  17
_journal_year                    2018
_chemical_compound_source        'Sarah Keller'
_chemical_formula_moiety         'C41 H56 Cu1 F6 N2 O1 P3'
_chemical_formula_sum            'C41 H56 Cu F6 N2 O P3'
_chemical_formula_weight         863.36
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2017-10-17
_audit_creation_method           CRYSTALS_ver_14.61_build_6236
_audit_update_record
;
2017-11-03 deposited with the CCDC.
2018-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.22(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.787(8)
_cell_length_b                   14.4808(8)
_cell_length_c                   21.5025(19)
_cell_measurement_reflns_used    3042
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.7860
_cell_measurement_theta_min      1.6210
_cell_volume                     3623(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'form 12kbar structure'
_diffrn_ambient_pressure         2300000
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.404
_diffrn_measured_fraction_theta_max 0.376
_diffrn_measurement_device       'Newport IS4CCD (4 circle)'
_diffrn_measurement_device_type  'Pilatus 300K'
_diffrn_measurement_method
;
omega rotation with 0.4 degree frames'_diffrn_detector_area_resol_mean
;
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_radiation_monochromator  'double crystal Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.48590
_diffrn_reflns_av_R_equivalents  0.136
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15236
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_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_recrystallization_method
; 
DCM /Et2O 
;
_exptl_crystal_size_max          0.050
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_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.78
_refine_diff_density_min         -1.57
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2782
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.2275
_refine_ls_R_factor_gt           0.1716
_refine_ls_shift/su_max          0.0001852
_refine_ls_shift/su_mean         0.0000200
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.146E+04 0.217E+04 0.136E+04 628. 174. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4318
_refine_ls_wR_factor_gt          0.3978
_refine_ls_wR_factor_ref         0.4318
_reflns_limit_h_max              6
_reflns_limit_h_min              -5
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                1690
_reflns_number_total             2787
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.2275
_oxford_refine_ls_scale          1.19(2)
_oxford_reflns_number_all        2782
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'SK122re_2_ in P2(1)/c'
_cod_data_source_file            c7pp00432j2.cif
_cod_data_source_block           SK122re_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1548955--1548966.cif.
;
_cod_original_cell_volume        3623(3)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C41 H56 Cu1 F6 N2 O1 P3'
_cod_database_code               1548962
_oxdiff_exptl_absorpt_empirical_full_min 0.634
_oxdiff_exptl_absorpt_empirical_full_max 3.177
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;