(Pyrazolato)gold Complexes Showing Room-Temperature Columnar Mesophases. Synthesis, Properties, and Structural Characterization
Joaquín Barberá; Anabel Elduque; Raquel Giménez; Fernando J. Lahoz; José A. López; Luis A. Oro; José L. Serrano; Inorganic Chemistry 37 (1998) 2960–2967; doi:10.1021/ic971632y

data_4322838
_publ_contact_author
;
   Fernando J. Lahoz
   Departamento de Qu\'imica Inorg\'anica
   Facultad de Ciencias
   Universidad de Zaragoza - C.S.I.C.
   50009 Zaragoza, Spain
;
_publ_contact_author_email       LAHOZ@POSTA.UNIZAR.ES
_publ_section_title
;
 (Pyrazolato)gold Complexes Showing Room-Temperature Columnar Mesophases.
 Synthesis, Properties, and Structural Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2960
_journal_page_last               2967
_journal_paper_doi               10.1021/ic971632y
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         '2(C51 H45 Au3 N6 O6), (C H4 O)'
_chemical_formula_sum            'C103 H94 Au6 N12 O13'
_chemical_formula_weight         2889.70
_chemical_name_systematic
;
tris(mu!2$-3,5-bis(4'-methoxyphenyl)pyrazolato-N,N')-tri-gold(i)
1/2 methanol solvate
;
_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                 104.777(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.185(3)
_cell_length_b                   23.843(3)
_cell_length_c                   18.174(3)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      10
_cell_volume                     9714(2)
_computing_cell_refinement       'XSCANS v. 2.1 (Siemens)'
_computing_data_collection       'XSCANS v. 2.1 (Siemens)'
_computing_data_reduction        'XSCANS v. 2.1 (Siemens)'
_computing_molecular_graphics    'XP, SHELXTL v.5 (Siemens)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.1201
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            11609
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        3.3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.096
_exptl_absorpt_correction_T_max  0.02914
_exptl_absorpt_correction_T_min  0.01423
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XPREP, SHELXTL v. 5 (Siemens)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic block'
_exptl_crystal_F_000             5496
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         10305
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+46.7808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                5502
_reflns_number_total             10305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic971632y.cif
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+46.7808P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+46.7808P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322838