Sensitive and Selective in Vitro Recognition of Biologically Toxic As(III) by Rhodamine Based Chemoreceptor
Paul, Suparna; Bhuyan, Samuzal; Mukhopadhyay, Subhra Kanti; Murmu, Naresh Chandra; Banerjee, Priyabrata; ACS Sustainable Chemistry & Engineering 7 (2019) 13687–; doi:10.1021/acssuschemeng.9b00935

data_4515222
_publ_section_title
;
 Sensitive and Selective in Vitro Recognition of Biologically Toxic
 As(III) by Rhodamine Based Chemoreceptor
;
_journal_issue                   16
_journal_name_full               'ACS Sustainable Chemistry &amp; Engineering'
_journal_page_first              13687
_journal_paper_doi               10.1021/acssuschemeng.9b00935
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C34 H33 N4 O3, C34 H34 N4 O3'
_chemical_formula_sum            'C68 H67 N8 O6'
_chemical_formula_weight         1092.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-05-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.120(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1158(5)
_cell_length_b                   32.969(2)
_cell_length_c                   19.0369(11)
_cell_measurement_reflns_used    7328
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.953
_cell_measurement_theta_min      2.248
_cell_volume                     5664.0(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110.48
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1154
_diffrn_reflns_av_unetI/netI     0.0877
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51384
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.145
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       needle
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          .14
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .10
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0042(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         9969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0597
_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^)+(0.0641P)^2^+4.1071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1759
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6145
_reflns_number_total             9969
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sc9b00935_si_002.cif
_cod_data_source_block           test1_a
_cod_database_code               4515222
_shelx_shelxl_version_number     2018/3
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C029) = Uanis(C020)
3. Others
 Sof(H02I)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(1)
 Sof(H029)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C01S(H01P,H01Q), C01X(H01,H), C020(H02A,H02B)
4.b Aromatic/amide H refined with riding coordinates:
 N00A(H00A), N1(H1A), N2(H2A), N3(H3), C00H(H00H), C00R(H00R), C00S(H00S),
 C00V(H00V), C00Y(H00Y), C010(H010), C012(H012), C013(H013), C015(H015),
 C01A(H01H), C01C(H01D), C01F(H01I), C01H(H01J), C01J(H01L), C01K(H01K),
 C01R(H01R), C01T(H01T), C01V(H01V), C01W(H01X), C01Y(H01Y), C01Z(H01Z),
 C021(H021), C022(H022), C023(H023), C029(H02I)
4.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C01M(H01E,H01F,H01G), C01P(H01M,H01N,H01O), C01U(H01S,
 H01U,H01W), C024(H02J,H02K,H02L), C025(H02M,H02N,H02O), C026(H02C,H02D,H02E),
 C027(H02P,H02Q,H02R), C028(H02F,H02G,H02H), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,
 H1BC)
4.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1)
;
_shelx_res_checksum              67009
_shelx_hkl_checksum              14432
_olex2_submission_special_instructions 'No special instructions were received'