A dual channel optical detector for trace water chemodosimetry and imaging of live cells.
Men, Guangwen; Zhang, Guirong; Liang, Chunshuang; Liu, Huiling; Yang, Bing; Pan, Yuyu; Wang, Zhenyu; Jiang, Shimei; The Analyst 138 (2013) 2847–2857; doi:10.1039/c3an36887d

data_1514367
_publ_section_title
;
 A dual channel optical detector for trace water chemodosimetry and
 imaging of live cells.
;
_journal_issue                   10
_journal_name_full               'The Analyst'
_journal_page_first              2847
_journal_page_last               2857
_journal_paper_doi               10.1039/c3an36887d
_journal_volume                  138
_journal_year                    2013
_chemical_formula_moiety         'C37 H38 Cl2 N4 O3'
_chemical_formula_sum            'C37 H38 Cl2 N4 O3'
_chemical_formula_weight         657.61
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.000(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.066(5)
_cell_length_b                   9.757(3)
_cell_length_c                   29.525(11)
_cell_measurement_reflns_used    18865
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      3.02
_cell_volume                     3383(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            30865
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.9602
_exptl_absorpt_correction_T_min  0.9027
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         7746
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0910P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1917
_reflns_number_gt                4597
_reflns_number_total             7746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3an36887d.txt
_cod_data_source_block           men2
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1514367