A new route to (N)n-donor functionalised phosphines; novel homo- and hetero-nuclear complexes of a phosphino-substituted triazacyclononane ligand
Watkins, Scott E.; Yang, Xinhao; Craig, Donald C.; Colbran, Stephen B.; Journal of the Chemical Society, Dalton Transactions  (1999) 1539–; doi:10.1039/a901885i

data_7027372
_publ_section_title
;
 A new route to (N)n-donor functionalised phosphines; novel homo- and
 hetero-nuclear complexes of a phosphino-substituted triazacyclononane
 ligand
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1539
_journal_paper_doi               10.1039/a901885i
_journal_year                    1999
_chemical_formula_moiety         'C31 H42 Cu N3 P +1, P F6 -1'
_chemical_formula_sum            'C31 H42 Cu F6 N3 P2'
_chemical_formula_weight         696.2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                90
_cell_angle_beta                 123.87(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.091(6)
_cell_length_b                   14.532(3)
_cell_length_c                   17.990(9)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     3276(2)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_number            4426
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1448.0
_exptl_crystal_size_rad          0.1
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.69
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     287
_refine_ls_number_reflns         2821
_refine_ls_R_factor_gt           0.037
_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         0.051
_reflns_number_gt                2821
_reflns_number_total             4259
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            901885isup1.cif
_cod_data_source_block           1
_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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7027372
_diffrn_reflns_h_min             -16
_diffrn_reflns_h_max             16
_diffrn_reflns_k_min             0
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_diffrn_reflns_l_min             0
_diffrn_reflns_l_max             19