The structure of a valinomycin-hexaaquamagnesium trifluoromethanesulfonate compound.
Fujita, Megumi; Kazerouni, Amaan M.; Bacsa, John; Acta crystallographica. Section C, Structural chemistry 72 (2016) 627–633; doi:10.1107/S2053229616010676

data_2311858
_publ_section_title
;
 The structure of a valinomycin-hexaaquamagnesium
 trifluoromethanesulfonate compound.
;
_journal_coeditor_code           QS3057
_journal_issue                   'Pt 8'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              627
_journal_page_last               633
_journal_paper_doi               10.1107/S2053229616010676
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'C54 H90 N6 O18, [Mg (H2 O1)6](C1 F3 O3 S1)2, 3H2 O'
_chemical_formula_moiety
'H12 Mg1 O6 2+, 2(C1 F3 O3 S1 -), 3(H2 O), C54 H90 N6 O18'
_chemical_formula_sum            'C56 H108 F6 Mg N6 O33 S2'
_chemical_formula_weight         1595.91
_chemical_name_common            Mg-Valinomycin
_chemical_name_systematic
;
Valinomycin hexaaquamagnesium bis(trifluoromethanesulfonate) trihydrate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   16.4188(5)
_cell_length_b                   16.4188(5)
_cell_length_c                   8.8395(3)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.462
_cell_measurement_theta_min      2.481
_cell_volume                     2063.67(11)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19702
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.463
_diffrn_reflns_theta_min         1.432
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.655
_exptl_crystal_size_mid          0.464
_exptl_crystal_size_min          0.236
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.277
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 3081 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013); Hooft <i>y</i> determined using 4154
Bijvoet pairs
(Hooft <i>et al.</i>,  2008)
;
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         8681
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.5419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                7479
_reflns_number_total             8681
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3057sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2063.67(14)
_cod_database_code               2311858
_shelx_estimated_absorpt_t_min   0.901
_shelx_estimated_absorpt_t_max   0.963
_shelx_hkl_checksum              63319
_shelx_res_checksum              63879
_shelx_fab_checksum              97756