Supramolecular assemblies of triblock copolymers with hexanuclear molybdenum clusters for sensing antibiotics in aqueous solutions via energy transfer
Elistratova, Julia; Mikhailov, Maxim; Burilov, Vladimir; Babaev, Vasily; Rizvanov, Ildar; Mustafina, Asiya; Abramov, Pavel; Sokolov, Maxim; Konovalov, Alexander; Fedin, Vladimir; RSC Advances 4 (2014) 27922–; doi:10.1039/c4ra02457e

data_7217006
_publ_section_title
;
 Supramolecular assemblies of triblock copolymers with hexanuclear
 molybdenum clusters for sensing antibiotics in aqueous solutions via
 energy transfer
;
_journal_issue                   53
_journal_name_full               'RSC Advances'
_journal_page_first              27922
_journal_paper_doi               10.1039/c4ra02457e
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C16 H29 I14 K2 Mo6 N5 O3'
_chemical_formula_weight         2769.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.3320(10)
_cell_angle_beta                 86.9530(10)
_cell_angle_gamma                89.7640(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1975(4)
_cell_length_b                   13.0620(4)
_cell_length_c                   18.1803(8)
_cell_measurement_reflns_used    8233
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      30.449
_cell_measurement_theta_min      2.1984
_cell_volume                     2617.58(17)
_computing_cell_refinement       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_collection       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_reduction        'Apex2 V.1.27 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL V6.22 (Bruker, 2000-2005)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_device_type  'Bruker X8Apex CCD detector'
_diffrn_measurement_method       'combined omega- and phi-scans'
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31131
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.57
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.835
_exptl_absorpt_correction_T_max  0.1016
_exptl_absorpt_correction_T_min  0.0548
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'based on intensities (SADABS, Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.960
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         14221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+11.0150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                10578
_reflns_number_total             14221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra02457e2.cif
_cod_data_source_block           mxm381
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7217006