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_7037134
_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_formula_moiety         'C9 H9 Cu N6 P, F6 P'
_chemical_formula_sum            'C9 H9 Cu F6 N6 P2'
_chemical_formula_weight         440.70
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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                87.521(3)
_cell_angle_beta                 88.058(3)
_cell_angle_gamma                84.097(4)
_cell_formula_units_Z            4
_cell_length_a                   11.9578(8)
_cell_length_b                   12.7183(14)
_cell_length_c                   13.2817(8)
_cell_measurement_reflns_used    18697
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      1.54
_cell_volume                     2006.4(3)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex2
_computing_data_reduction        'Eval15, TWINABS-2012/1, Squeeze'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_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  0.0636
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38040
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.704
_diffrn_reflns_theta_min         1.535
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS-2012/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       needle
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Flack x determined using 4006 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1053
_refine_ls_number_reflns         17156
_refine_ls_number_restraints     9151
_refine_ls_restrained_S_all      1.709
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1114P)^2^+0.4765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.1987
_reflns_Friedel_coverage         1.000
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     0.980
_reflns_number_gt                11100
_reflns_number_total             17156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03994k2.cif
_cod_data_source_block           l0137a
_cod_depositor_comments
'Adding full bibliography for 7037130--7037135.cif.'
_cod_original_cell_volume        2006.5(3)
_cod_database_code               7037134
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              40835
_shelx_fab_checksum              58697