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_7237357
_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         'C40 H26 O18 S2 Sr3'
_chemical_formula_sum            'C40 H26 O18 S2 Sr3'
_chemical_formula_weight         1121.59
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-06-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2018-06-01 deposited with the CCDC.
2018-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                106.737(2)
_cell_angle_beta                 108.856(2)
_cell_angle_gamma                104.541(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2325(4)
_cell_length_b                   10.4579(4)
_cell_length_c                   11.6650(4)
_cell_measurement_reflns_used    9517
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.311
_cell_measurement_theta_min      2.273
_cell_volume                     1046.50(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      297.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16625
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.198
_exptl_absorpt_coefficient_mu    3.987
_exptl_absorpt_correction_T_max  0.5179
_exptl_absorpt_correction_T_min  0.4881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   adabs
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.986
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         3686
_refine_ls_number_restraints     366
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0358P)^2^+3.6417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3141
_reflns_number_total             3686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc02400f2.cif
_cod_data_source_block           sr
_cod_database_code               7237357
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.518
_shelx_estimated_absorpt_t_min   0.488
_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. Restrained distances
 S1A-C19A = S1A-C20A = S1-C19 = S1-C20
 1.78 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
Uanis(C19) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(C20)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=Sof(S1A)=1-FVAR(1)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(S1)=FVAR(1)
6.a Riding coordinates:
 O3(H3)
6.b Me refined with riding coordinates:
 C19A(H19D,H19E,H19F), C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5), C7(H7), C12(H12), C14(H14), C16(H16)
6.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'