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_7214244
_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),  2.26(C H2 Cl2)'
_chemical_formula_sum            'C80.26 H68.53 Au2 Cl4.53 N2 O8 P4'
_chemical_formula_weight         1867.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 107.595(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.374(5)
_cell_length_b                   16.820(5)
_cell_length_c                   22.250(5)
_cell_measurement_reflns_used    27192
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      35.7308
_cell_measurement_theta_min      2.9693
_cell_volume                     7625(3)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'R Axis Rapid'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2252
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6726
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    4.143
_exptl_absorpt_correction_T_max  0.3418
_exptl_absorpt_correction_T_min  0.2264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3692.4
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.438
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6726
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0119P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                4555
_reflns_number_total             6726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42474j2.cif
_cod_data_source_block           IB(RT)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7214244