Zn(ii)-based coordination polymer: An emissive signaling platform for the recognition of an explosive and a pesticide in an aqueous system.
Kumar, Trivender; Venkateswarulu, M.; Das, Bidisa; Halder, Aditi; Koner, Rik Rani; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12382–12385; doi:10.1039/c9dt02224d

data_7700719
_publ_section_title
;
 Zn(ii)-based coordination polymer: An emissive signaling platform for the
 recognition of an explosive and a pesticide in an aqueous system.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12382
_journal_page_last               12385
_journal_paper_doi               10.1039/c9dt02224d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C31 H25 N3 O9 Zn2, 2(C3 H7 N O)'
_chemical_formula_sum            'C37 H39 N5 O11 Zn2'
_chemical_formula_weight         860.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-05-15
_audit_creation_method
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_audit_update_record
;
2019-05-16 deposited with the CCDC.    2019-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                84.610(5)
_cell_angle_beta                 88.522(5)
_cell_angle_gamma                69.276(7)
_cell_formula_units_Z            2
_cell_length_a                   11.7332(9)
_cell_length_b                   13.0684(8)
_cell_length_c                   13.1512(7)
_cell_measurement_reflns_used    4394
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      66.6780
_cell_measurement_theta_min      3.3570
_cell_volume                     1877.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -10.00  90.00   1.00    1.00    --   25.44  57.00 -90.00  100
  2  \w    100.00 148.00   1.00    1.50    --   66.72 111.00 -90.00   48
  3  \w    111.00 139.00   1.00    1.50    --   66.72 111.00   0.00   28
  4  \w    109.00 150.00   1.00    1.50    --   66.72 111.00  30.00   41
  5  \w    150.00 176.00   1.00   10.00    --  108.00 138.00   0.00   26
  6  \w    147.00 177.00   1.00   10.00    --  108.00  43.00   0.00   30
  7  \w    101.00 165.00   1.00   10.00    --  108.00 104.00 150.00   64
  8  \w     87.00 128.00   1.00   10.00    --  108.00 138.00   0.00   41
  9  \w     69.00 124.00   1.00   10.00    --  108.00  43.00   0.00   55
 10  \w     66.00 111.00   1.00    1.50    --   66.72 -45.00 -90.00   45
 11  \w    101.00 142.00   1.00   10.00    --  108.00 -54.00 -60.00   41
 12  \w    145.00 175.00   1.00   10.00    --  108.00  32.00-180.00   30
 13  \w     57.00 104.00   1.00    1.00    --   25.44 178.00  60.00   47
 14  \w      7.00 100.00   1.00    1.00    --   25.44  57.00 150.00   93
 15  \w     22.00 141.00   1.00    1.50    --   66.72  45.00 120.00  119
 16  \w     43.00 120.00   1.00   10.00    --  108.00 -89.00  90.00   77
 17  \w     95.00 120.00   1.00   10.00    --  108.00-123.00  93.18   25
 18  \w     45.00  71.00   1.00   10.00    --  108.00 -54.00 -60.00   26
 19  \w     42.00 177.00   1.00   10.00    --  108.00   0.00 -30.00  135
 20  \w     43.00 134.00   1.00   10.00    --  108.00  32.00-180.00   91
 21  \w     40.00 109.00   1.00   10.00    --  108.00-104.00  30.00   69
 22  \w     37.00 118.00   1.00   10.00    --  108.00-131.00   8.33   81
 23  \w     37.00  86.00   1.00   10.00    --  108.00-123.00  93.18   49
 24  \w     30.00 150.00   1.00   10.00    --  108.00 -43.00 150.00  120
 25  \w     31.00 147.00   1.00   10.00    --  108.00 -54.00  60.00  116
 26  \w     27.00 141.00   1.00   10.00    --  108.00 -77.00-180.00  114
 27  \w     22.00 115.00   1.00    1.50    --   66.72-111.00-150.00   93
 28  \w      6.00 133.00   1.00    1.50    --   66.72  15.00 -90.00  127
 29  \w      3.00 107.00   1.00    1.50    --   66.72 -94.00   0.00  104
 30  \w     -7.00  37.00   1.00    1.50    --   66.72 -45.00 -90.00   44
 31  \w    -12.00  78.00   1.00    1.00    --   25.44  77.00  30.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0916282000
_diffrn_orient_matrix_UB_12      -0.1130134000
_diffrn_orient_matrix_UB_13      0.0400065000
_diffrn_orient_matrix_UB_21      0.0718962000
_diffrn_orient_matrix_UB_22      -0.0050985000
_diffrn_orient_matrix_UB_23      -0.1002419000
_diffrn_orient_matrix_UB_31      0.0783824000
_diffrn_orient_matrix_UB_32      0.0567428000
_diffrn_orient_matrix_UB_33      0.0468657000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1186
_diffrn_reflns_av_unetI/netI     0.1099
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11191
_diffrn_reflns_theta_full        66.95
_diffrn_reflns_theta_max         66.95
_diffrn_reflns_theta_min         3.38
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.145
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triclinic
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.069
_refine_diff_density_max         2.000
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1632P)^2^+1.6849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2481
_reflns_number_gt                4893
_reflns_number_total             6379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt02224d2.cif
_cod_data_source_block           znndc_lt_cu
_cod_depositor_comments          'Adding full bibliography for 7700719.cif.'
_cod_database_code               7700719
_chemical_oxdiff_formula         'C74 H78 N10 O22 Zn4'
_reflns_odcompleteness_completeness 98.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C17(H17), C24(H24), C15(H15), C27(H27), C25(H25), C4(H4), C11(H11),
 C21(H21), C28(H28), N2(H2), C20(H20), C8(H8), C6(H6), C9(H9), C3(H3), C36(H36),
  C33(H33)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C19(H19A,H19B,H19C), C30(H30A,H30B,H30C), C35(H35A,H35B,
 H35C), C34(H34A,H34B,H34C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_olex2_date_sample_data_collection 2019-05-10
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
'Empirical correction (ABSPACK) includes:'
_oxdiff_exptl_absorpt_empirical_full_max 2.820
_oxdiff_exptl_absorpt_empirical_full_min 0.513