A stimuli-responsive double-stranded digold(i) helicate
Jobbágy, Csaba; Molnár, Miklós; Baranyai, Péter; Hamza, Andrea; Pálinkás, Gábor; Deák, Andrea; CrystEngComm 16 (2014) 3192–; doi:10.1039/c3ce42474j

data_7214243
_publ_section_title
;
 A stimuli-responsive double-stranded digold(i) helicate
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              3192
_journal_paper_doi               10.1039/c3ce42474j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'C78 H64 Au2 O2 P4, 2(N O3),  1.9(C H2 Cl2),  0.59(H2 O)'
_chemical_formula_sum            'C79.9 H68.97 Au2 Cl3.8 N2 O8.59 P4'
_chemical_formula_weight         1847.07
_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                 96.2310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.77280(10)
_cell_length_b                   33.8466(3)
_cell_length_c                   18.4668(2)
_cell_measurement_temperature    93(2)
_cell_volume                     7314.98(12)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999), PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58171
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    4.292
_exptl_absorpt_correction_T_max  0.2721
_exptl_absorpt_correction_T_min  0.2094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC, 2005)'
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3655
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.41
_refine_diff_density_max         2.371
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         12845
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+42.8837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                11673
_reflns_number_total             12845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42474j2.cif
_cod_data_source_block           IIIY
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C79.90 H68.97 Au2 Cl3.80 N2 O8.59 P4'
_cod_database_code               7214243