Naked-eye detection and thermochromic properties of Cu(II)-3,3'-thiodipropionate complexes with benzimidazole.
Arıcı, Mürsel; Yeşilel, Okan Zafer; Taş, Murat; Dalton transactions (Cambridge, England : 2003) 44 (2015) 1627–1635; doi:10.1039/c4dt02119c

data_7033306
_publ_section_title
;
 Naked-eye detection and thermochromic properties of
 Cu(II)-3,3'-thiodipropionate complexes with benzimidazole.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1627
_journal_page_last               1635
_journal_paper_doi               10.1039/c4dt02119c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C27 H28 Cu N6 O5 S, 4(H2 O)'
_chemical_formula_sum            'C27 H36 Cu N6 O9 S'
_chemical_formula_weight         684.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-11-06
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Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
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_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   37.162(5)
_cell_length_b                   8.603(5)
_cell_length_c                   20.236(5)
_cell_measurement_reflns_used    893
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.4391
_cell_measurement_theta_min      3.1712
_cell_volume                     6356(4)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0454
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   -8.00   40.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -26.7692   77.0000   60.0000 48

  2 omega   13.00   43.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -26.7692   77.0000  -30.0000 30

  3 omega  -44.00   33.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -26.7692   77.0000 -150.0000 77

  4 omega    3.00   95.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       27.0817   77.0000  -60.0000 92
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_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_13      -0.0352455000
_diffrn_orient_matrix_UB_21      0.0181611000
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_diffrn_orient_matrix_UB_23      -0.0051458000
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_diffrn_orient_matrix_UB_32      -0.0816310000
_diffrn_orient_matrix_UB_33      -0.0016804000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1440
_diffrn_reflns_av_unetI/netI     0.2399
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13498
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.177
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       prism
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.00043(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.2281
_refine_ls_R_factor_gt           0.0951
_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^)+(0.0452P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.2416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4372
_reflns_number_total             6490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02119c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7033306--7033307.cif.'
_cod_database_code               7033306
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'c10 h12 n2 o4 s1 cu'
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 O(H,H) groups
2. Others
 Fixed Uiso: H5A(0.08) H5B(0.08)
3.a Free rotating group:
 O8(H8A,H8B), O7(H7A,H7B), O9(H9A,H9B), O6(H6A,H6B)
3.b Rotating group:
 O5(H5A,H5B)
3.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5C,H5D), C4(H4A,H4B)
3.d Aromatic/amide H refined with riding coordinates:
 N6(H6), N2(H2), C16(H16), C23(H23), C9(H9), C24(H24), C12(H12), N4(H4),
 C26(H26), C7(H7), C21(H21), C14(H14), C10(H10), C25(H25), C11(H11), C17(H17),
 C18(H18), C19(H19)
;
_shelx_res_checksum              46213
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_olex2_submission_special_instructions 'No special instructions were received'