A coumarin based gold(i)-alkynyl complex: a new class of supramolecular hydrogelators.
Moro, Artur J.; Rome, Bertrand; Aguiló, Elisabet; Arcau, Julià; Puttreddy, Rakesh; Rissanen, Kari; Lima, João Carlos; Rodríguez, Laura; Organic & biomolecular chemistry 13 (2015) 2026–2033; doi:10.1039/c4ob02077d

data_7154241
_publ_section_title
;
 A coumarin based gold(i)-alkynyl complex: a new class of supramolecular
 hydrogelators.
;
_journal_issue                   7
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2026
_journal_page_last               2033
_journal_paper_doi               10.1039/c4ob02077d
_journal_volume                  13
_journal_year                    2015
_chemical_formula_moiety         'C63 H69 Au3 N9 O15 P3, C H2 Cl2'
_chemical_formula_sum            'C64 H71 Au3 Cl2 N9 O15 P3'
_chemical_formula_weight         1961.02
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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
_audit_creation_date             2014-09-26
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_audit_update_record
;
2014-09-26 deposited with the CCDC.
2014-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                97.863(3)
_cell_angle_beta                 90.585(3)
_cell_angle_gamma                105.420(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8818(3)
_cell_length_b                   16.2625(6)
_cell_length_c                   26.4923(9)
_cell_measurement_reflns_used    10435
_cell_measurement_temperature    123
_cell_measurement_theta_max      75.6970
_cell_measurement_theta_min      4.0760
_cell_volume                     3649.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details
;
  1 omega  -71.00   31.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1176   77.0000  -60.0000 102

  2 omega -113.00  -16.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1176  -57.0000  120.0000 97

  3 omega   39.00   77.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000    0.0000 38

  4 omega   44.00   78.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   30.0000 34

  5 omega   36.00   91.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  120.0000 55

  6 omega   36.00   76.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -180.0000 40

  7 omega   38.00  137.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  120.0000 99

  8 omega   40.00   99.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -90.0000 59

  9 omega   42.00   91.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -150.0000 49

 10 omega   36.00  102.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   60.0000 66

 11 omega -113.00  -13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1176  -57.0000  -30.0000 100

 12 omega -116.00  -17.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1176  -37.0000 -150.0000 99

 13 omega    1.00   82.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1176  -99.0000   90.0000 81

 14 omega   84.00  109.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  -60.0000 25

 15 omega   84.00  178.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000 -180.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0375383000
_diffrn_orient_matrix_UB_12      0.0931142000
_diffrn_orient_matrix_UB_13      0.0279356000
_diffrn_orient_matrix_UB_21      0.1390130000
_diffrn_orient_matrix_UB_22      -0.0147018000
_diffrn_orient_matrix_UB_23      0.0293245000
_diffrn_orient_matrix_UB_31      0.1082619000
_diffrn_orient_matrix_UB_32      0.0311774000
_diffrn_orient_matrix_UB_33      -0.0426011000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.913
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19902
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.744
_diffrn_reflns_theta_min         3.093
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.973
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       plate
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.1258
_exptl_crystal_size_mid          0.0425
_exptl_crystal_size_min          0.0349
_platon_squeeze_details
;
;
_refine_diff_density_max         1.807
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         12079
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+4.8550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10358
_reflns_number_total             12079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ob02077d2.cif
_cod_data_source_block           dapta-cum7sqz
_cod_depositor_comments          'Adding full bibliography for 7154241.cif.'
_cod_database_code               7154241
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C101 H200 N8 P4 Au4'
_reflns_odcompleteness_completeness 93.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O14) \\sim Ueq, Uanis(C60) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C3) = Uanis(C2)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C24(H24A,H24B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
  C37(H37A,H37B), C38(H38A,H38B), C45(H45A,H45B), C55(H55A,H55B), C56(H56A,
 H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C64(H64A,H64B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C25(H25), C27(H27), C28(H28),
 C32(H32), C33(H33), C46(H46), C48(H48), C49(H49), C53(H53), C54(H54)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C40(H40A,H40B,H40C), C42(H42A,H42B,
 H42C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C)
;
_shelx_res_checksum              51802
_shelx_hkl_checksum              84493
_olex2_submission_special_instructions 'No special instructions were received'