A highly sensitive naphthaoxazole-based cell-permeable ratiometric chemodosimeter for hydrazine
Shweta, Shweta; Kumar, Ajit; Neeraj, Neeraj; Asthana, Sharad Kumar; Prakash, Anand; Roy, Jagat Kumar; Tiwari, Ida; Upadhyay, K. K.; RSC Advances 6 (2016) 94959–94966; doi:10.1039/C6RA15081K

data_1544179
_publ_section_title
;
 A highly sensitive naphthaoxazole-based cell-permeable ratiometric
 chemodosimeter for&#x00A0;hydrazine
;
_journal_issue                   97
_journal_name_full               'RSC Advances'
_journal_page_first              94959
_journal_page_last               94966
_journal_paper_doi               10.1039/C6RA15081K
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         '2(C21 H10 N3 O4 S), C6 H16 N'
_chemical_formula_sum            'C48 H36 N7 O8 S2'
_chemical_formula_weight         902.96
_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_date             2016-02-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-02-15 deposited with the CCDC.
2016-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                103.091(5)
_cell_angle_beta                 90.526(5)
_cell_angle_gamma                94.227(5)
_cell_formula_units_Z            2
_cell_length_a                   6.817(5)
_cell_length_b                   18.957(5)
_cell_length_c                   20.898(5)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.175
_cell_measurement_theta_min      2.954
_cell_volume                     2622(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.960
_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  0.0901
_diffrn_reflns_av_unetI/netI     0.1058
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51549
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.383
_diffrn_reflns_theta_min         2.997
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1115 before and 0.0701 after correction. The Ratio of minimum to maximum transmission is 0.8338. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_description       block
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.039
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         12607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1349P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2315
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7047
_reflns_number_total             12607
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra15081k2.cif
_cod_data_source_block           17janb_0m
_cod_database_code               1544179
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N00D(H00D)
2.b Secondary CH2 refined with riding coordinates:
 C01F(H01B,H01C), C01M(H01E,H01F), C01Q(H01M,H01N)
2.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00M(H00M), C00N(H00N), C00O(H00O), C00R(H00R), C00T(H00T),
 C00V(H00V), C00X(H00X), C00Z(H00Z), C013(H013), C016(H016), C017(H017),
 C01A(H01A), C01D(H01D), C01G(H01G), C01H(H01H), C01K(H01K), C01O(H01O),
 C01P(H01P), C01S(H01S)
2.d Idealised Me refined as rotating group:
 C01N(H01I,H01J,H01L), C01T(H01Q,H01R,H01T), C01U(H01U,H01V,H01W)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'