Stimulus-responsive reversible thermochromism and exciplex emission of a Zn(ii) complex and selective sensing of NH<sub>3</sub> gas.
Miao, Jinling; Nie, Yong; Xiong, Zhixin; Chai, Yongshuai; Fu, Shuqing; Yan, Hong; Dalton transactions (Cambridge, England : 2003) 48 (2019) 5000–5006; doi:10.1039/c9dt00764d

data_7049312
_publ_section_title
;
 Stimulus-responsive reversible thermochromism and exciplex emission of a
 Zn(ii) complex and selective sensing of NH<sub>3</sub> gas.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5000
_journal_page_last               5006
_journal_paper_doi               10.1039/c9dt00764d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C32 H38 N4 O12 Zn2, 3(H2 O)'
_chemical_formula_sum            'C32 H44 N4 O15 Zn2'
_chemical_formula_weight         855.45
_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             2019-03-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-05 deposited with the CCDC.    2019-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.456(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.1429(10)
_cell_length_b                   7.5779(2)
_cell_length_c                   18.5411(7)
_cell_measurement_reflns_used    3751
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.9249
_cell_measurement_theta_min      2.9681
_cell_volume                     3642.1(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega   34.00   92.00   1.0000   29.4500
omega____ theta____ kappa____ phi______ frames
    -       17.1176  179.0000 -180.0000 58

  2 omega  -52.00   43.00   1.0000   29.4500
omega____ theta____ kappa____ phi______ frames
    -       17.1176  -37.0000 -120.0000 95

  3 omega   34.00   89.00   1.0000   29.4500
omega____ theta____ kappa____ phi______ frames
    -       17.1176  179.0000   90.0000 55

  4 omega   28.00   53.00   1.0000   29.4500
omega____ theta____ kappa____ phi______ frames
    -      -19.2269   37.0000 -150.0000 25

  5 omega  -89.00  -63.00   1.0000   29.4500
omega____ theta____ kappa____ phi______ frames
    -      -19.2269  -77.0000 -180.0000 26

  6 omega   -1.00   51.00   1.0000   29.4500
omega____ theta____ kappa____ phi______ frames
    -      -19.2269   77.0000 -150.0000 52

  7 omega  -13.00   33.00   1.0000   29.4500
omega____ theta____ kappa____ phi______ frames
    -       17.1176   77.0000  -90.0000 46
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0252532000
_diffrn_orient_matrix_UB_12      0.0261591000
_diffrn_orient_matrix_UB_13      0.0147605000
_diffrn_orient_matrix_UB_21      -0.0105398000
_diffrn_orient_matrix_UB_22      0.0603441000
_diffrn_orient_matrix_UB_23      0.0233742000
_diffrn_orient_matrix_UB_31      0.0003865000
_diffrn_orient_matrix_UB_32      -0.0666224000
_diffrn_orient_matrix_UB_33      0.0268918000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11598
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.974
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.393
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3715
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0365P)^2^+0.2685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2815
_reflns_number_total             3715
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00764d2.cif
_cod_data_source_block           110411a_mjl_cys_15
_cod_depositor_comments          'Adding full bibliography for 7049312.cif.'
_cod_database_code               7049312
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N O Zn'
_shelx_estimated_absorpt_t_max   0.934
_shelx_estimated_absorpt_t_min   0.641
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 C(H,H,H) groups, All C(H,H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O5-H5A = O5-H5B
 0.85 with sigma of 0.02
 O6-H6A = O6-H6B
 0.85 with sigma of 0.02
 H5B-H5A
 1.39 with sigma of 0.04
 H6B-H6A
 1.39 with sigma of 0.04
 Zn1-H5A \\sim Zn1-H5B
 with sigma of 0.02
 Zn1-H6A \\sim Zn1-H6B
 with sigma of 0.02
3.a Riding coordinates:
 O7(H7A,H7B), O8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C16(H16), C4(H4), C12(H12), C6(H6), C13(H13), C15(H15)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'