Self-assembled thermally highly stable 1-dimensional proton arrays.
Hwang, In-Chul; Heo, Sung Woo; Singh, N. Jiten; Lee, Jung Woo; Chun, Young; Baek, Seung Bin; Jin, Kyeong Sik; Ree, Moonhor; Lee, Hee Cheon; Kim, Seung Bin; Kim, Kwang S.; The journal of physical chemistry. B 114 (2010) 7216–7221; doi:10.1021/jp101990f

data_1502684
_publ_section_title
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 Self-assembled thermally highly stable 1-dimensional proton arrays.
;
_journal_issue                   21
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              7216
_journal_page_last               7221
_journal_paper_doi               10.1021/jp101990f
_journal_volume                  114
_journal_year                    2010
_chemical_formula_moiety         'C30 H21 O2, Au Cl4'
_chemical_formula_sum            'C30 H21 Au Cl4 O2'
_chemical_formula_weight         752.23
_chemical_name_common            H(C15H10O)2_AuCl4
_chemical_name_systematic
;
 Bis(9-Antraldehyde)hydrolium tetrachloricauric
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.5830(10)
_cell_angle_beta                 90.8680(10)
_cell_angle_gamma                102.6420(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5854(6)
_cell_length_b                   10.1921(9)
_cell_length_c                   17.4297(14)
_cell_measurement_reflns_used    6262
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      25.643
_cell_measurement_theta_min      2.195
_cell_volume                     1290.32(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19809
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    6.143
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.756943
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Bruker, 1998'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.063
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0464P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                3646
_reflns_number_total             5244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp101990f_si_001.cif
_cod_data_source_block           hw1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1502684