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_7239863
_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            'C8.62 H5 Co0.38 N0.5 O2.62 S0.38'
_chemical_formula_weight         191.75
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                65.558(4)
_cell_angle_beta                 81.826(3)
_cell_angle_gamma                79.139(4)
_cell_formula_units_Z            8
_cell_length_a                   10.8048(4)
_cell_length_b                   12.8422(7)
_cell_length_c                   14.3174(5)
_cell_measurement_reflns_used    16735
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.9280
_cell_measurement_theta_min      4.1460
_cell_volume                     1771.62(14)
_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 0.996
_diffrn_measured_fraction_theta_max 0.979
_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  0.2048
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43875
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.796
_diffrn_reflns_theta_min         3.821
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.910
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33799
_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            'rose red'
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pink
_exptl_crystal_F_000             779
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_platon_squeeze_details
;
;
_refine_diff_density_max         1.708
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7108
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.265
_refine_ls_R_factor_all          0.1596
_refine_ls_R_factor_gt           0.1469
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.3000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4052
_refine_ls_wR_factor_ref         0.4196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5632
_reflns_number_total             7108
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01757g2.cif
_cod_data_source_block           sq
_cod_depositor_comments
;Adding full bibliography for 7239861--7239864.cif.

 Adding full bibliography for 7239861--7239864.cif.
;
_cod_original_formula_sum        'C8.62 H5 Co0.38 N0.50 O2.62 S0.38'
_cod_database_code               7239863
_shelx_estimated_absorpt_t_min   0.231
_shelx_estimated_absorpt_t_max   0.424
_shelxl_version_number           2013-2
_shelx_res_checksum              12893