A six-membered-ring incorporated Si-rhodamine for imaging of copper(ii) in lysosomes.
Wang, Baogang; Cui, Xiaoyan; Zhang, Zhiqiang; Chai, Xiaoyun; Ding, Hao; Wu, Qiuye; Guo, Zhongwu; Wang, Ting; Organic & biomolecular chemistry 14 (2016) 6720–6728; doi:10.1039/c6ob00894a

data_7155158
_publ_section_title
;
 A six-membered-ring incorporated Si-rhodamine for imaging of copper(ii)
 in lysosomes.
;
_journal_issue                   28
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6720
_journal_page_last               6728
_journal_paper_doi               10.1039/c6ob00894a
_journal_volume                  14
_journal_year                    2016
_chemical_formula_sum            'C30 H39 N5 S Si'
_chemical_formula_weight         529.81
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-04-23 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                105.979(8)
_cell_angle_beta                 103.227(9)
_cell_angle_gamma                99.347(9)
_cell_formula_units_Z            4
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_cell_length_b                   17.325(10)
_cell_length_c                   17.761(10)
_cell_measurement_reflns_used    3921
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      2.26
_cell_volume                     3273(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18829
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.245
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.746
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_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.210
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_platon_squeeze_details          ' '
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_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11266
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.480
_refine_ls_R_factor_all          0.1954
_refine_ls_R_factor_gt           0.1530
_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^)+(0.2000P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3885
_refine_ls_wR_factor_ref         0.4280
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6768
_reflns_number_total             11266
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ob00894a3.cif
_cod_data_source_block           mo_50629a
_cod_depositor_comments          'Adding full bibliography for 7155158.cif.'
_cod_database_code               7155158
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.969
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_shelx_res_checksum              12984