Structural Diversity of Zn(II) Based Coordination Polymers Constructed from a Flexible Carboxylate Linker and Pyridyl Co-linkers : Fluorescence Sensing of Nitro-aromatics
Gupta, Anoop Kumar; Tomar, Kapil; Bharadwaj, Parimal K.; New J. Chem.  (2017) –; doi:10.1039/C7NJ02651J

data_7056626
_publ_section_title
;
 Structural Diversity of Zn(II) Based Coordination Polymers Constructed
 from a Flexible Carboxylate Linker and Pyridyl Co-linkers : Fluorescence
 Sensing of Nitro-aromatics
;
_journal_name_full               'New J. Chem.'
_journal_paper_doi               10.1039/C7NJ02651J
_journal_year                    2017
_chemical_formula_moiety         'C64 H36 O30 Zn5, C12 H14 N2, 5(H2 O), 2(O)'
_chemical_formula_sum            'C76 H60 N2 O37 Zn5'
_chemical_formula_weight         1920.21
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-09-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-09-13 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                91.109(2)
_cell_angle_beta                 96.935(2)
_cell_angle_gamma                105.482(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2889(7)
_cell_length_b                   11.9148(8)
_cell_length_c                   15.1141(11)
_cell_measurement_reflns_used    99
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.361
_cell_measurement_theta_min      2.622
_cell_volume                     1770.0(2)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27341
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.361
_diffrn_reflns_theta_min         2.622
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS-2014/4 (Bruker,2014/4)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_description       Block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.412
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         8828
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0440P)^2^+3.7240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6780
_reflns_number_total             8828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02651j2.cif
_cod_data_source_block           CP-5
_cod_database_code               7056626
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.7685
_shelx_estimated_absorpt_t_min   0.6587
_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, All O(H,H) groups
2. Restrained distances
 N1-H1
 1.03 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C45: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C45) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(O20)=1-FVAR(1)
 Sof(O21)=FVAR(1)
 Sof(C45)=Sof(H45)=1-FVAR(2)
 Sof(C44)=Sof(H44)=FVAR(2)
 Fixed Sof: O19(0.75) H19A(0.75) H19B(0.75) O18(0.75) H18A(0.75) H18B(0.75)
6.a Free rotating group:
 O19(H19A,H19B), O18(H18A,H18B), O16(H16A,H16B)
6.b Rotating group:
 O15(H15A)
6.c Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C9(H9A,H9B), C37(H37A,H37B)
6.d Aromatic/amide H refined with riding coordinates:
 C29(H29), C5(H5), C21(H21), C3(H3), C27(H27), C20(H20), C25(H25), C18(H18),
 C7(H7), C19(H19), C34(H34), C32(H32), C15(H15), C33(H33), C35(H35), C44(H44),
 C45(H45)
;
_shelx_res_checksum              80901
_olex2_submission_special_instructions 'No special instructions were received'