Assembly of four new cobalt coordination polymers modulated by N-coligands: sensitive and selective sensing of nitroaromatics, Fe3+ and Cr2O72− in water
Tu, Qian-Qian; Ren, Ling-Ling; Cui, Ying-Ying; Cheng, Ai-Ling; Gao, En-Qing; CrystEngComm 22 (2020) 1789–1801; doi:10.1039/C9CE01757G

data_7239862
_publ_section_title
;
 Assembly of four new cobalt coordination polymers modulated by
 N-coligands: sensitive and selective sensing of nitroaromatics, Fe3+ and
 Cr2O72&#x2212; in water
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1789
_journal_page_last               1801
_journal_paper_doi               10.1039/C9CE01757G
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C9.29 H5.71 Co0.43 N0.57 O3 S0.43'
_chemical_formula_weight         212.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-01-07 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                63.887(4)
_cell_angle_beta                 79.260(3)
_cell_angle_gamma                79.327(3)
_cell_formula_units_Z            7
_cell_length_a                   10.5883(4)
_cell_length_b                   12.9921(5)
_cell_length_c                   14.4442(5)
_cell_measurement_reflns_used    7369
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.0780
_cell_measurement_theta_min      3.7900
_cell_volume                     1740.90(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18276
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.477
_diffrn_reflns_theta_min         3.815
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.011
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       plate
_exptl_crystal_F_000             755
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.160
_platon_squeeze_details
;
;
_refine_diff_density_max         1.516
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6863
_refine_ls_number_restraints     1004
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0915
_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^)+(0.0495P)^2^+14.1899P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2145
_refine_ls_wR_factor_ref         0.2196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5887
_reflns_number_total             6863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01757g2.cif
_cod_data_source_block           sq-1
_cod_depositor_comments
;Adding full bibliography for 7239861--7239864.cif.

 Adding full bibliography for 7239861--7239864.cif.
;
_cod_database_code               7239862
_shelx_estimated_absorpt_t_min   0.244
_shelx_estimated_absorpt_t_max   0.400
_shelxl_version_number           2013-2
_shelx_res_checksum              86001