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_7229548
_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         'C35 H30 Cd N5 O7 S2, H2 O'
_chemical_formula_sum            'C35 H32 Cd N5 O8 S2'
_chemical_formula_weight         827.17
_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
_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                99.98(3)
_cell_angle_beta                 104.00(3)
_cell_angle_gamma                108.19(3)
_cell_formula_units_Z            2
_cell_length_a                   10.134(2)
_cell_length_b                   11.560(2)
_cell_length_c                   17.570(4)
_cell_measurement_reflns_used    5534
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.237
_cell_measurement_theta_min      2.234
_cell_volume                     1826.9(9)
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'Shexlt (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.787
_diffrn_measured_fraction_theta_max 0.740
_diffrn_measurement_device_type  'Bruker Apex 2 diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_Laue_measured_fraction_full 0.787
_diffrn_reflns_Laue_measured_fraction_max 0.740
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12661
_diffrn_reflns_point_group_measured_fraction_full 0.787
_diffrn_reflns_point_group_measured_fraction_max 0.740
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.141
_diffrn_reflns_theta_min         2.230
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       prism
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.856
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7284
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0791P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4262
_reflns_number_total             7284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01453h2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        1826.9(8)
_cod_database_code               7229548
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              65498