H-bonded adducts of [2,4,6-{(C10H21O)3C6H2NH}3C3N3] with [LnM{PPh2(C6H4CO2H)}] displaying Columnar Mesophases at Room Temperature.
Miguel-Coello, Ana B; Bardají, Manuel; Coco, Silverio; Donnio, Bertrand; Heinrich, Benoît; Espinet, Pablo; Inorganic chemistry 53 (2014) 10893–10902; doi:10.1021/ic501039n

data_4341180
_publ_section_title
;
 H-bonded adducts of [2,4,6-{(C10H21O)3C6H2NH}3C3N3] with
 [LnM{PPh2(C6H4CO2H)}] displaying Columnar Mesophases at Room Temperature.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10893
_journal_page_last               10902
_journal_paper_doi               10.1021/ic501039n
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C41 H15 Au F15 O4 P'
_chemical_formula_weight         1084.47
_chemical_name_systematic
; 
 ? 
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.8129(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4299(2)
_cell_length_b                   15.2743(3)
_cell_length_c                   18.6396(4)
_cell_measurement_reflns_used    3507
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.9746
_cell_measurement_theta_min      2.3967
_cell_volume                     4059.79(13)
_computing_cell_refinement
; 
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46) 
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46) 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4757
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12575
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         75.15
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    8.194
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.2564
_exptl_crystal_size_mid          0.1292
_exptl_crystal_size_min          0.0843
_refine_diff_density_max         1.089
_refine_diff_density_min         -1.470
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+0.5175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                5199
_reflns_number_total             7959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501039n_si_002.cif
_cod_data_source_block           ab67l
_cod_depositor_comments
'Adding full bibliography for 4341179--4341182.cif.'
_cod_original_cell_volume        4059.79(14)
_cod_database_code               4341180