Luminescent sulfonate coordination polymers: synthesis, structural analysis and selective sensing of nitroaromatic compounds
Singh, Neetu; Singh, Udai P.; Butcher, Ray J.; CrystEngComm  (2017) –; doi:10.1039/C7CE01453H

data_7229550
_publ_section_title
;
 Luminescent sulfonate coordination polymers: synthesis, structural
 analysis and selective sensing of nitroaromatic compounds
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01453H
_journal_year                    2017
_chemical_formula_moiety         'C43 H33 N6 O6 S2 Zn, C3 H7 N O'
_chemical_formula_sum            'C46 H40 N7 O7 S2 Zn'
_chemical_formula_weight         932.34
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-23 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.923(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.304(3)
_cell_length_b                   12.325(2)
_cell_length_c                   21.955(4)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      2.40
_cell_volume                     4712.6(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_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  0.0845
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57146
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.141
_diffrn_reflns_theta_min         1.918
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       prism
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         9286
_refine_ls_number_restraints     513
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0530P)^2^+3.3696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1194
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6459
_reflns_number_total             9286
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01453h2.cif
_cod_data_source_block           shelx_CCDC3
_cod_original_cell_volume        4712.5(14)
_cod_database_code               7229550
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              33668
_shelx_fab_checksum              31045