Towards co-operative reactivity in conjoint classical-organometallic heterometallic complexes: the co-ordination chemistry of novel ligands with triphenylphosphine and bis(pyridylethyl)amine or triazacyclononane domains
Watkins, Scott E.; Craig, Donald C.; Colbran, Stephen B.; Journal of the Chemical Society, Dalton Transactions  (2002) 2423–; doi:10.1039/b201720m

data_7011577
_publ_section_title
;
 Towards co-operative reactivity in conjoint classical-organometallic
 heterometallic complexes: the co-ordination chemistry of novel ligands
 with triphenylphosphine and bis(pyridylethyl)amine or
 triazacyclononane domains
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2423
_journal_paper_doi               10.1039/b201720m
_journal_year                    2002
_chemical_formula_moiety         'C33 H32 Cu N3 P 1+, F6 P 1-'
_chemical_formula_sum            'C33 H32 Cu F6 N3 P2'
_chemical_formula_weight         710.1
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_cell_angle_alpha                71.18(6)
_cell_angle_beta                 78.57(5)
_cell_angle_gamma                70.04(6)
_cell_formula_units_Z            2
_cell_length_a                   10.979(7)
_cell_length_b                   11.717(7)
_cell_length_c                   13.848(11)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      20
_cell_measurement_theta_min      18
_cell_volume                     1577(2)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.039
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4680
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.498
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             728.0
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.85
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2879
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0016F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.057
_reflns_number_gt                2879
_reflns_number_total             4677
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b201720m.txt
_cod_data_source_block           '[Cu(L1)][PF6]'
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-09
;
_cod_database_code               7011577