Multidimensional luminescent cobalt(II)-coordination polymers as sensors with extremely high sensitivity and selectivity for detecting of acetylacetone, benzaldehyde and Cr2O72‒
Li, Ai-Ling; Qu, Yun-Hua; Fu, Lianshe; han, chao; Cui, Guang Hua; CrystEngComm  (2020) –; doi:10.1039/D0CE00077A

data_7240081
_publ_section_title
;
 Multidimensional luminescent cobalt(II)-coordination polymers as sensors
 with extremely high sensitivity and selectivity for detecting of
 acetylacetone, benzaldehyde and Cr2O72--
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00077A
_journal_year                    2020
_chemical_formula_sum            'C41 H28 Br4 Co N6 O4'
_chemical_formula_weight         1047.26
_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-2018/3
_audit_update_record
;
2020-02-14 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                69.939(3)
_cell_angle_beta                 77.410(2)
_cell_angle_gamma                71.947(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7985(4)
_cell_length_b                   12.4546(4)
_cell_length_c                   14.7712(5)
_cell_measurement_reflns_used    12089
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.2740
_cell_measurement_theta_min      1.9150
_cell_volume                     1923.28(12)
_computing_cell_refinement       'CrystalClear-SM Expert (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert (Rigaku, 2011)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48937
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.962
_exptl_absorpt_coefficient_mu    4.653
_exptl_absorpt_correction_T_max  0.3912
_exptl_absorpt_correction_T_min  0.3012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_description       block
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0640
_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^)+(0.0705P)^2^+3.1326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4748
_reflns_number_total             6750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00077a2.cif
_cod_data_source_block           3
_cod_database_code               7240081
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              52605