A cytosolically localized far-red to near-infrared rhodamine-based fluorescent probe for calcium ions.
Numasawa, Koji; Hanaoka, Kenjiro; Ikeno, Takayuki; Echizen, Honami; Ishikawa, Tomoe; Morimoto, Masakazu; Komatsu, Toru; Ueno, Tasuku; Ikegaya, Yuji; Nagano, Tetsuo; Urano, Yasuteru; The Analyst 145 (2020) 7736–7740; doi:10.1039/d0an01739f

data_1559169
_publ_section_title
;
 A cytosolically localized far-red to near-infrared rhodamine-based
 fluorescent probe for calcium ions.
;
_journal_issue                   23
_journal_name_full               'The Analyst'
_journal_page_first              7736
_journal_page_last               7740
_journal_paper_doi               10.1039/d0an01739f
_journal_volume                  145
_journal_year                    2020
_chemical_formula_sum            'C26 H28 N2 O2 Si'
_chemical_formula_weight         428.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2017-10-12 deposited with the CCDC.	2020-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.5919(2)
_cell_length_b                   32.0914(6)
_cell_length_c                   21.4030(5)
_cell_measurement_reflns_used    488
_cell_measurement_temperature    93.(2)
_cell_measurement_theta_max      34.7671
_cell_measurement_theta_min      5.9897
_cell_volume                     5214.5(2)
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39232
_diffrn_reflns_theta_full        66.57
_diffrn_reflns_theta_max         66.57
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.374
_refine_ls_abs_structure_details
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.40(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         8260
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1032P)^2^+2.2894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                8112
_reflns_number_total             8260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0an01739f4.cif
_cod_data_source_block           2-COOHSiR650
_cod_depositor_comments          'Adding full bibliography for 1559169.cif.'
_cod_database_code               1559169
_shelx_res_checksum              46548
_shelx_hkl_checksum              95508
_shelx_fab_checksum              4215