Tris(pyrazolyl)phosphines with copper(i): from monomers to polymers.
Tazelaar, Cornelis G. J.; Nicolas, Emmanuel; van Dijk, Tom; Broere, Daniël L J; Cardol, Mitchel; Lutz, Martin; Gudat, Dietrich; Slootweg, J. Chris; Lammertsma, Koop; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2237–2249; doi:10.1039/c5dt03994k

data_7037132
_publ_section_title
;
 Tris(pyrazolyl)phosphines with copper(i): from monomers to polymers.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2237
_journal_page_last               2249
_journal_paper_doi               10.1039/c5dt03994k
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H18 Cu N12 P2, F6 P'
_chemical_formula_sum            'C18 H18 Cu F6 N12 P3'
_chemical_formula_weight         672.89
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-24 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            8
_cell_length_a                   19.5288(14)
_cell_length_b                   19.5288(14)
_cell_length_c                   18.0311(14)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.41
_cell_volume                     5955.3(8)
_computing_cell_refinement       Saint
_computing_data_collection       Apex2
_computing_data_reduction        'Saint, Sadabs, Squeeze'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            83529
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.651
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       needle
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.992
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 3845 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         9095
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+3.2894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0830
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                8301
_reflns_number_total             9095
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03994k2.cif
_cod_data_source_block           l0093a
_cod_depositor_comments
'Adding full bibliography for 7037130--7037135.cif.'
_cod_original_cell_volume        5955.3(10)
_cod_database_code               7037132
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              21552
_shelx_fab_checksum              78879