Dual-emission and thermochromic luminescence alkaline earth metal coordination polymers and their blend films with polyvinylidene fluoride for detecting nitrobenzene vapor
Zhai, Lu; Yang, Zhu-Xi; Zhang, Wen-Wei; Zuo, Jing-Lin; Ren, Xiao-Ming; Journal of Materials Chemistry C 6 (2018) 7030–; doi:10.1039/C8TC02400F

data_7237355
_publ_section_title
;
 Dual-emission and thermochromic luminescence alkaline earth metal
 coordination polymers and their blend films with polyvinylidene fluoride
 for detecting nitrobenzene vapor
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7030
_journal_paper_doi               10.1039/C8TC02400F
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C44 H38 Ba3 O20 S4'
_chemical_formula_sum            'C44 H38 Ba3 O20 S4'
_chemical_formula_weight         1427.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-12-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-04-04 deposited with the CCDC.
2018-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                65.383(2)
_cell_angle_beta                 67.374(2)
_cell_angle_gamma                71.286(3)
_cell_formula_units_Z            1
_cell_length_a                   10.4838(12)
_cell_length_b                   11.4338(13)
_cell_length_c                   13.0145(15)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.10
_cell_volume                     1284.9(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17329
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.585
_diffrn_reflns_theta_min         3.104
_exptl_absorpt_coefficient_mu    2.511
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_description       block
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.299
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5915
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+3.0407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5079
_reflns_number_total             5915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc02400f2.cif
_cod_data_source_block           2
_cod_database_code               7237355
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.634
_shelx_estimated_absorpt_t_min   0.520
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 S1, C20, C20', C19, C19', O9, Ba2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2, S2', O10, C21, C21', C22, C22', Ba2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Uiso/Uaniso restraints and constraints
S1 \\sim C20 \\sim C20' \\sim C19 \\sim C19' \\sim O9 \\sim Ba2: within 2A with
sigma of 0.004 and sigma for terminal atoms of 0.004
S2 \\sim S2' \\sim O10 \\sim C21 \\sim C21' \\sim C22 \\sim C22' \\sim Ba2:
within 2A with sigma of 0.004 and sigma for terminal atoms of 0.004
4. Others
 Fixed Sof: C19(0.599) H19A(0.599) H19B(0.599) H19C(0.599) C20(0.599)
 H20A(0.599) H20B(0.599) H20C(0.599) S2(0.599) C21(0.599) H21A(0.599)
 H21B(0.599) H21C(0.599) C22(0.599) H22A(0.599) H22B(0.599) H22C(0.599)
 C19'(0.401) H19D(0.401) H19E(0.401) H19F(0.401) C20'(0.401) H20D(0.401)
 H20E(0.401) H20F(0.401) S2'(0.401) C21'(0.401) H21D(0.401) H21E(0.401)
 H21F(0.401) C22'(0.401) H22D(0.401) H22E(0.401) H22F(0.401)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C12(H12), C13(H13), C16(H16)
5.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C19'(H19D,H19E,H19F), C20'(H20D,H20E,H20F), C21'(H21D,H21E,H21F),
 C22'(H22D,H22E,H22F)
5.c Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_olex2_submission_special_instructions 'No special instructions were received'