Chemosensors containing appended benzothiazole group(s): selective binding of Cu(2+) and Zn(2+) ions by two related receptors.
Bansal, Deepak; Gupta, Rajeev; Dalton transactions (Cambridge, England : 2003) 45 (2015) 502–507; doi:10.1039/c5dt03669k

data_7037462
_publ_section_title
;
 Chemosensors containing appended benzothiazole group(s): selective
 binding of Cu(2+) and Zn(2+) ions by two related receptors.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              502
_journal_page_last               507
_journal_paper_doi               10.1039/c5dt03669k
_journal_volume                  45
_journal_year                    2015
_chemical_formula_moiety         'C26 H20 Cl N6 O7 S2 Zn, Cl O4, H2 O'
_chemical_formula_sum            'C26 H22 Cl2 N6 O12 S2 Zn'
_chemical_formula_weight         810.88
_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             2015-11-19
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2015-11-21 deposited with the CCDC.
2015-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.505(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.145(5)
_cell_length_b                   7.935(5)
_cell_length_c                   19.780(5)
_cell_measurement_temperature    298(2)
_cell_volume                     1748.0(14)
_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      298.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16089
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.092
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       cube
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3081
_refine_ls_number_restraints     202
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.1610
_refine_ls_R_factor_gt           0.1232
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1249P)^2^+15.6474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3315
_refine_ls_wR_factor_ref         0.3509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2089
_reflns_number_total             3081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03669k2.cif
_cod_data_source_block           znl-4
_cod_depositor_comments
'Adding full bibliography for 7037460--7037462.cif.'
_cod_database_code               7037462
_shelx_estimated_absorpt_t_max   0.868
_shelx_estimated_absorpt_t_min   0.803
_exptl_absorpt_special_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1_3-O1_3
 O1_4-O1_4
 0.84 with sigma of 0.01
 O1_3-O1_3
 O1_4-O1_4
 0.84 with sigma of 0.01
 Cl1_1-O1_1 \\sim Cl1_1-O2_1 \\sim Cl1_1-O3_1 \\sim Cl1_1-O4_1
 Cl1_2-O1_2 \\sim Cl1_2-O2_2 \\sim Cl1_2-O3_2 \\sim Cl1_2-O4_2
 with sigma of 0.02
 O1_1-O3_1 \\sim O2_1-O4_1 \\sim O1_1-O4_1 \\sim O2_1-O3_1 \\sim O1_1-O2_1
\\sim O3_1-O4_1
 O1_2-O3_2 \\sim O2_2-O4_2 \\sim O1_2-O4_2 \\sim O2_2-O3_2 \\sim O1_2-O2_2
\\sim O3_2-O4_2
 with sigma of 0.04
 Cl1_1-O1_1 \\sim Cl1_1-O2_1 \\sim Cl1_1-O3_1 \\sim Cl1_1-O4_1
 Cl1_2-O1_2 \\sim Cl1_2-O2_2 \\sim Cl1_2-O3_2 \\sim Cl1_2-O4_2
 with sigma of 0.02
 O1_1-O3_1 \\sim O2_1-O4_1 \\sim O1_1-O4_1 \\sim O2_1-O3_1 \\sim O1_1-O2_1
\\sim O3_1-O4_1
 O1_2-O3_2 \\sim O2_2-O4_2 \\sim O1_2-O4_2 \\sim O2_2-O3_2 \\sim O1_2-O2_2
\\sim O3_2-O4_2
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl1_1 \\sim O1_1 \\sim O2_1 \\sim O3_1 \\sim O4_1 \\sim Cl1_2 \\sim O1_2 \\sim
O2_2 \\sim O3_2 \\sim O4_2: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Cl1_1 \\sim O1_1 \\sim O2_1 \\sim O3_1 \\sim O4_1 \\sim Cl1_2 \\sim O1_2 \\sim
O2_2 \\sim O3_2 \\sim O4_2: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(O4_2) = Uanis(O1_3)
Uanis(O1_1) = Uanis(O1_4)
4. Rigid body (RIGU) restrains
 Cl1_1, O1_1, O2_1, O3_1, O4_1
 Cl1_2, O1_2, O2_2, O3_2, O4_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1_1, O1_1, O2_1, O3_1, O4_1
 Cl1_2, O1_2, O2_2, O3_2, O4_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Cl1(0.5) O1(0.5) O2(0.5) O3(0.5) O4(0.5) Cl1(0.5) O1(0.5) O2(0.5)
 O3(0.5) O4(0.5) O1(0.5) H1A(0.5) H1B(0.5) O1(0.5) H1A(0.5) H1B(0.5)
6.a Riding coordinates:
 O1(H1A,H1B), O1(H1A,H1B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), N3(H3A)
;
_shelx_res_checksum              12082
_shelx_hkl_checksum              75410
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'