Optical readout of controlled monomer-dimer self-assembly.
Tarakanov, Pavel A.; Tarakanova, Ekaterina N.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Khrustalev, Victor N.; Trashin, Stanislav A.; De Wael, Karolien; Neganova, Margarita E.; Mischenko, Denis V.; Sessler, Jonathan L.; Stuzhin, Pavel A.; Pushkarev, Victor E.; Tomilova, Larisa G.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 14169–14173; doi:10.1039/c8dt00384j

data_7045997
_publ_section_title
;
 Optical readout of controlled monomer-dimer self-assembly.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14169
_journal_page_last               14173
_journal_paper_doi               10.1039/c8dt00384j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C94 H62 Br8 Mg N16 O S'
_chemical_formula_sum            'C94 H62 Br8 Mg N16 O S'
_chemical_formula_weight         2127.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-07-02 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                113.35(3)
_cell_angle_beta                 100.91(3)
_cell_angle_gamma                95.58(3)
_cell_formula_units_Z            4
_cell_length_a                   15.325(3)
_cell_length_b                   27.895(6)
_cell_length_c                   33.306(7)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      3.5
_cell_volume                     12599(6)
_computing_cell_refinement       iMosflm
_computing_data_collection       Automar
_computing_data_reduction        iMosflm
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.811
_diffrn_measured_fraction_theta_max 0.739
_diffrn_measurement_device_type  'MAR CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.96990
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_Laue_measured_fraction_full 0.811
_diffrn_reflns_Laue_measured_fraction_max 0.739
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            117852
_diffrn_reflns_point_group_measured_fraction_full 0.811
_diffrn_reflns_point_group_measured_fraction_max 0.739
_diffrn_reflns_theta_full        35.587
_diffrn_reflns_theta_max         38.220
_diffrn_reflns_theta_min         3.318
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_description       prism
_exptl_crystal_F_000             4216
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.00030(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         40519
_refine_ls_number_restraints     726
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.2374
_refine_ls_R_factor_gt           0.1361
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.01P)^2^+40P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2319
_refine_ls_wR_factor_ref         0.2672
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15689
_reflns_number_total             40519
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00384j2.cif
_cod_data_source_block           TAR1_sq
_cod_depositor_comments          'Adding full bibliography for 7045997.cif.'
_cod_database_code               7045997
_shelx_estimated_absorpt_t_min   0.899
_shelx_estimated_absorpt_t_max   0.931
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2014/6
_shelx_res_checksum              2882
_shelx_fab_checksum              51177