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_7033307
_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         'C20 H20 Cu N4 O4 S, 4(H2 O)'
_chemical_formula_sum            'C20 H28 Cu N4 O8 S'
_chemical_formula_weight         548.06
_chemical_name_systematic
;
 ? 
;
_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
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.707(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1535(5)
_cell_length_b                   16.3971(7)
_cell_length_c                   15.7138(7)
_cell_measurement_reflns_used    924
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.84
_cell_measurement_theta_min      5.43
_cell_volume                     2505.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      296.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4266
_diffrn_reflns_theta_full        35.242
_diffrn_reflns_theta_max         42.84
_diffrn_reflns_theta_min         5.43
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1891
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0180P)^2^+8.0904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                1538
_reflns_number_total             1891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02119c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7033306--7033307.cif.'
_cod_database_code               7033307
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 N2-H2
 0.82 with sigma of 0.02
 H3C-O3 = O3-H3D
 0.85 with sigma of 0.02
 H4B-O4 = O4-H4A
 0.85 with sigma of 0.02
 H3C-H3D
 1.349 with sigma of 0.04
 H4B-H4A
 1.393 with sigma of 0.04
3. Rigid bond restraints
 N1, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed X: H4B(0.05027)
 Fixed Y: H4B(0.320991)
 Fixed Z: H4B(0.822141)
5.a Free rotating group:
 O3(H3C), O4(H4A)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C8(H8), C9(H9)
;
_shelx_res_checksum              4844
_shelx_hkl_checksum              45292
_olex2_submission_special_instructions 'No special instructions were received'