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_7056627
_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         'C34 H27 N3 O7 Zn, H2 O'
_chemical_formula_sum            'C34 H29 N3 O8 Zn'
_chemical_formula_weight         672.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-09-11
_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                90
_cell_angle_beta                 109.2860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8409(6)
_cell_length_b                   14.6035(6)
_cell_length_c                   15.7700(7)
_cell_measurement_reflns_used    913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.331
_cell_measurement_theta_min      1.954
_cell_volume                     3008.6(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 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0517
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30020
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         1.954
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0770 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.7960.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Niddle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.455
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7495
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0837
_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^)+(0.0710P)^2^+14.5460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.2241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4518
_reflns_number_total             7495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02651j2.cif
_cod_data_source_block           CP-2
_cod_database_code               7056627
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.8734
_shelx_estimated_absorpt_t_min   0.8043
_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,H) groups
2. Restrained distances
 C22-C22_$1
 1.45 with sigma of 0.001
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
O6: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.02
5.a Free rotating group:
 O8(H8A,H8B)
5.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C29(H29A,H29B), C28(H28A,H28B), C22(H22A,H22B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C3(H3), C23(H23), C14(H14), C17(H17), C11(H11), C34(H34),
 C18(H18), C24(H24), C33(H33), C13(H13), C12(H12), C31(H31), C27(H27), C21(H21),
  C32(H32), C26(H26), C20(H20)
;
_shelx_res_checksum              98165
_olex2_submission_special_instructions 'No special instructions were received'