Metal-induced isomerization of a molecular strand containing contradictory dynamic coordination sites.
Hutchinson, Daniel J.; James, Matthew P.; Hanton, Lyall R.; Moratti, Stephen C.; Inorganic chemistry 53 (2014) 2122–2132; doi:10.1021/ic4027392

data_4337292
_publ_section_title
;
 Metal-induced isomerization of a molecular strand containing
 contradictory dynamic coordination sites.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2122
_journal_page_last               2132
_journal_paper_doi               10.1021/ic4027392
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C70 H77 Ag6 N30 O4, 2(C F3 O3 S)'
_chemical_formula_sum            'C72 H77 Ag6 F6 N30 O10 S2'
_chemical_formula_weight         2348.00
_chemical_name_systematic
;
 ?
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_space_group_IT_number           15
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_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.0
_cell_angle_beta                 91.233(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8.00000
_cell_length_a                   34.0737(14)
_cell_length_b                   20.2018(13)
_cell_length_c                   33.1437(11)
_cell_measurement_reflns_used    11646
_cell_measurement_temperature    100.01(13)
_cell_measurement_theta_max      74.3380
_cell_measurement_theta_min      3.6670
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.01(13)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 0.9937
_diffrn_measured_fraction_theta_max 0.9611
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            63787
_diffrn_reflns_theta_full        66.4915
_diffrn_reflns_theta_max         74.8467
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_exptl_absorpt_coefficient_mu    9.010
_exptl_absorpt_correction_T_max  0.301
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             9336
_exptl_crystal_size_max          0.4068
_exptl_crystal_size_mid          0.1594
_exptl_crystal_size_min          0.1192
_platon_squeeze_details
;
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_refine_diff_density_max         2.731
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_refine_ls_number_reflns         21059
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0901
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1714P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2576
_refine_ls_wR_factor_ref         0.2857
_reflns_number_gt                10647
_reflns_number_total             21059
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic4027392_si_002.cif
_cod_data_source_block           Complex_6_sdh1115a
_cod_original_cell_volume        22809(2)
_cod_database_code               4337292