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_4337288
_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         'C35 H39 Cl5 N15 O23 Pb3, Cl O4, C H3 N O2'
_chemical_formula_sum            'C36 H42 Cl6 N16 O29 Pb3'
_chemical_formula_weight         1997.13
_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_angle_alpha                90.0
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_cell_angle_gamma                90.0
_cell_formula_units_Z            4.00000
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_cell_measurement_reflns_used    50745
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_cell_measurement_theta_min      4.0280
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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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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'
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_diffrn_measured_fraction_theta_max 0.9894
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_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_av_sigmaI/netI    0.0459
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_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_limit_l_max       31
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_diffrn_reflns_number            95943
_diffrn_reflns_theta_full        66.4915
_diffrn_reflns_theta_max         74.5930
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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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.2281
_exptl_crystal_size_mid          0.1301
_exptl_crystal_size_min          0.0807
_platon_squeeze_details
;
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_refine_diff_density_max         5.004
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_refine_ls_number_reflns         12072
_refine_ls_number_restraints     49
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_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0933
_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^)+(0.0859P)^2^+372.0508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2315
_refine_ls_wR_factor_ref         0.2330
_reflns_number_gt                11346
_reflns_number_total             12072
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic4027392_si_002.cif
_cod_data_source_block           Complex_2_sdh1117
_cod_original_cell_volume        6491.95(16)
_cod_database_code               4337288