Rationally Designed Fluorescence Turn-On Sensors: A New Design Strategy Based on Orbital Control
Jung, Hyo Sung; Ko, Kyoung Chul; Lee, Jae Hong; Kim, Sang Hoon; Bhuniya, Sankarprasad; Lee, Jin Yong; Kim, Youngmee; Kim, Sung Jin; Kim, Jong Seung; Inorganic Chemistry 49 (2010) 8552–8557; doi:10.1021/ic101165k

data_4333248
_publ_section_title
;
 Rationally Designed Fluorescence Turn-On Sensors: A New Design Strategy
 Based on Orbital Control
;
_journal_issue                   18
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8552
_journal_page_last               8557
_journal_paper_doi               10.1021/ic101165k
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C23 H22 Cl2 N2 O2.33333 S Zn'
_chemical_formula_weight         532.12
_chemical_name_systematic
; 
 ? 
;
_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                 93.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   10.070(2)
_cell_length_b                   25.585(5)
_cell_length_c                   27.655(6)
_cell_measurement_reflns_used    2586
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      18.67
_cell_measurement_theta_min      2.35
_cell_volume                     7109(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1844
_diffrn_reflns_av_sigmaI/netI    0.3970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39161
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         13765
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.2584
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1121P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2378
_reflns_number_gt                6006
_reflns_number_total             13765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101165ksup1.cif
_cod_data_source_block           IC1+Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        7109(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4333248