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_7056625
_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         'C62 H40 N12 O15 Zn2, 2(H2 O)'
_chemical_formula_sum            'C62 H44 N12 O17 Zn2'
_chemical_formula_weight         1359.87
_chemical_name_systematic
;
 ?
;
_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
_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                90.000(5)
_cell_angle_beta                 108.193(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   14.513(5)
_cell_length_b                   14.200(5)
_cell_length_c                   14.873(5)
_cell_measurement_reflns_used    841
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.496
_cell_measurement_theta_min      2.033
_cell_volume                     2911.9(17)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23636
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         2.033
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.795
_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            Orange
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0410P)^2^+9.1590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1284
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3880
_reflns_number_total             5407
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02651j2.cif
_cod_data_source_block           CP-3
_cod_database_code               7056625
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.8789
_shelx_estimated_absorpt_t_min   0.7917
_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. Rigid bond restraints
 C32A, N1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N6A, C24A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Fixed Sof: O1(0.5)
4.a Free rotating group:
 O1W(H1WA,H1WB)
4.b Secondary CH2 refined with riding coordinates:
 C9A(H9AA,H9AB)
4.c Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C3A(H3A), C7A(H7A), C23A(H23A), C14A(H14A), C18A(H18A), C21A(H21A),
 C12A(H12A), C11A(H11A), C20A(H20A), C31A(H31A), C24A(H24A), C29A(H29A),
 C13A(H13A), C28A(H28A), C30A(H30A), C17A(H17A)
4.d Idealised tetrahedral OH refined as rotating group:
 O2A(H2A)
;
_shelx_res_checksum              23219
_olex2_submission_special_instructions 'No special instructions were received'