A combination of super-resolution fluorescence and magnetic resonance imaging using a Mn(ii) compound
Tian, Xiaohe; Xiao, Lufei; Shen, Yu; Luo, Lei; Zhang, Guilong; Zhang, Qiong; Li, Dandan; Wu, Jieying; Wu, Zhengyan; Zhang, Zhongping; Tian, Yupeng; Inorganic Chemistry Frontiers 6 (2019) 2914–; doi:10.1039/C9QI00895K

data_4350093
_publ_section_title
;
 A combination of super-resolution fluorescence and magnetic resonance
 imaging using a Mn(ii) compound
;
_journal_issue                   10
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2914
_journal_paper_doi               10.1039/C9QI00895K
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C70 H60 F12 Mn N8 O6 P2'
_chemical_formula_weight         1454.14
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-05-24 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.400(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.897(3)
_cell_length_b                   10.372(3)
_cell_length_c                   29.943(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3363.2(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            24371
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  0.9389
_exptl_absorpt_correction_T_min  0.9297
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1494
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1662
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1695P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2481
_refine_ls_wR_factor_ref         0.2902
_reflns_number_gt                2978
_reflns_number_total             6249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9qi00895k2.cif
_cod_data_source_block           1
_cod_original_cell_volume        3363.1(16)
_cod_database_code               4350093