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_1548965
_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'
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_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
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_audit_creation_date             2017-10-17
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_audit_update_record
;
2017-11-03 deposited with the CCDC.
2018-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.44(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.191(18)
_cell_length_b                   14.3350(9)
_cell_length_c                   21.247(2)
_cell_measurement_reflns_used    3920
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.6990
_cell_measurement_theta_min      1.6470
_cell_volume                     6968(5)
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_pressure         3300000
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.406
_diffrn_measured_fraction_theta_max 0.377
_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'
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_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.48590
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_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
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_exptl_absorpt_coefficient_mu    0.838
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_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
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_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         1.05
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1462
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         3934
_refine_ls_number_restraints     484
_refine_ls_R_factor_all          0.1883
_refine_ls_R_factor_gt           0.1272
_refine_ls_shift/su_max          0.0003109
_refine_ls_shift/su_mean         0.0000189
_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: 
 324. 223. 73.8 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1429
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1429
_reflns_limit_h_max              12
_reflns_limit_h_min              -10
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                2263
_reflns_number_total             5365
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.72
_oxford_diffrn_Wilson_scale      1.88
_oxford_refine_ls_r_factor_ref   0.1883
_oxford_refine_ls_scale          0.6376(18)
_oxford_reflns_number_all        3934
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'SK122re_2_ in P2(1)/c'
_cod_data_source_file            c7pp00432j2.cif
_cod_data_source_block           SK122re_5
_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_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C41 H56 Cu1 F6 N2 O1 P3'
_cod_database_code               1548965
_oxdiff_exptl_absorpt_empirical_full_min 0.587
_oxdiff_exptl_absorpt_empirical_full_max 5.400
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;