Allosteric deprogramming of a trinuclear heterometallic helicate.
Riis-Johannessen, T; Harding, Lindsay P.; Jeffery, John C.; Moon, Ryan; Rice, Craig R.; Dalton transactions (Cambridge, England : 2003)  (2007) 1577–1587; doi:10.1039/b700539c

data_7005315
_publ_section_title
;
 Allosteric deprogramming of a trinuclear heterometallic helicate.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1577
_journal_page_last               1587
_journal_paper_doi               10.1039/b700539c
_journal_year                    2007
_chemical_formula_sum            'C116 H128 Cl5 Cu N20 O38 S4 Zn2'
_chemical_formula_weight         2910.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.516(4)
_cell_length_b                   26.356(5)
_cell_length_c                   23.514(5)
_cell_measurement_reflns_used    4551
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      43.909
_cell_measurement_theta_min      4.377
_cell_volume                     12694(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'frames each covering 0.3\% in\w'
_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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46057
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.839607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6024
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.797
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1595
_refine_ls_number_reflns         16586
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.117
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1904P)^2^+97.7515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2596
_reflns_number_gt                10207
_reflns_number_total             16586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700539c.txt
_cod_data_source_block           sad
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7005315