Softening the Donor-Set: From [Cu(P^P)(N^N)][PF6] to [Cu(P^P)(N^S)][PF6]
Nohara, I.; Prescimone, A.; Housecroft, C.E.; Constable, E.C.; Inorganics 7 (2019) 11–; doi:10.3390/inorganics7010011

data_1556622
_publ_section_title
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 Softening the Donor-Set: From [Cu(P^P)(N^N)][PF6] to [Cu(P^P)(N^S)][PF6]
;
_journal_name_full               Inorganics
_journal_page_first              11
_journal_paper_doi               10.3390/inorganics7010011
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C45 H41 Cu1 F6 N1 O1 P3 S1'
_chemical_formula_sum            'C45 H41 Cu F6 N O P3 S'
_chemical_formula_weight         914.35
_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
_cell_angle_alpha                90
_cell_angle_beta                 109.786(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0474(11)
_cell_length_b                   17.4236(14)
_cell_length_c                   18.3028(13)
_cell_measurement_reflns_used    9819
_cell_measurement_temperature    123
_cell_measurement_theta_max      70
_cell_measurement_theta_min      3
_cell_volume                     4215.3(6)
_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 0.981
_diffrn_measured_fraction_theta_max 0.952
_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     1.54180
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33404
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         70.226
_diffrn_reflns_theta_min         3.343
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.810
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.03
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9944
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7603
_refine_ls_number_restraints     599
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.0036999
_refine_ls_shift/su_mean         0.0001350
_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: 
 3.35 4.23 1.01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1728
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1728
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                7275
_reflns_number_total             7650
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            ISN103_123K.cif
_cod_data_source_block           1
_cod_original_cell_volume        4215.2(6)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C45 H41 Cu1 F6 N1 O1 P3 S1'
_cod_database_code               1556622