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_4337290
_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 H37 N15 O9 Zn3, 3(C F3 O3 S)'
_chemical_formula_sum            'C38 H43 F9 N15 O18 S3 Zn3'
_chemical_formula_weight         1461.16
_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                90.000
_cell_angle_beta                 103.753(6)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   23.791(4)
_cell_length_b                   8.4896(16)
_cell_length_c                   40.356(7)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.38
_cell_volume                     7917(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            36052
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2932
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         13956
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0763
_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^)+(0.0937P)^2^+16.6318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2117
_reflns_number_gt                10376
_reflns_number_total             13956
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic4027392_si_002.cif
_cod_data_source_block           Complex_4_smpj16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        7918(4)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4337290