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_1548957
_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_absolute_configuration ad
_chemical_compound_source        'Sarah Keller'
_chemical_formula_moiety         'C31 H52 Cu1 F6 O3 P3'
_chemical_formula_sum            'C31 H52 Cu F6 O3 P3'
_chemical_formula_weight         743.21
_space_group_IT_number           44
_space_group_name_Hall           'I -2 2'
_space_group_name_H-M_alt        'I 2 m m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I -2 2'
_symmetry_space_group_name_H-M   'I 2 m m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2017-10-04
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6543(8)
_cell_length_b                   11.1834(14)
_cell_length_c                   15.7615(11)
_cell_measurement_reflns_used    3602
_cell_measurement_temperature    123
_cell_measurement_theta_max      70
_cell_measurement_theta_min      12
_cell_volume                     1878.0(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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_temperature      123
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3944
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         70.207
_diffrn_reflns_theta_min         12.269
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.538
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             780
_exptl_crystal_recrystallization_method
; 
 
;
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.69
_refine_diff_density_min         -3.78
_refine_ls_abs_structure_details 'Flack (1983), 716 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.13(13)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1698
_refine_ls_number_restraints     190
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.1497
_refine_ls_shift/su_max          0.0016338
_refine_ls_shift/su_mean         0.0000268
_refine_ls_structure_factor_coef F
_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: 
 1.40 1.61 0.770 0.163 0.284E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1639
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1635
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                1698
_reflns_number_total             1711
_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   0.1497
_oxford_refine_ls_scale          0.1599(19)
_oxford_reflns_number_all        1705
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 'alex in I222'
_cod_data_source_file            c7pp00432j2.cif
_cod_data_source_block           SK168_123K
_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      'I 2 m m '
_cod_original_formula_sum        'C31 H52 Cu1 F6 O3 P3'
_cod_database_code               1548957