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_7240082
_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_moiety         'C52 H37 Br4 Co N8 O4'
_chemical_formula_sum            'C52 H37 Br4 Co N8 O4'
_chemical_formula_weight         1216.46
_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     dual
_audit_creation_date             2019-06-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-11 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                104.0240(10)
_cell_angle_beta                 99.077(2)
_cell_angle_gamma                112.104(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0843(7)
_cell_length_b                   13.9824(9)
_cell_length_c                   17.4272(10)
_cell_measurement_reflns_used    9368
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.38
_cell_volume                     2332.9(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34299
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.353
_diffrn_reflns_theta_min         2.361
_exptl_absorpt_coefficient_mu    3.851
_exptl_absorpt_correction_T_max  0.6031
_exptl_absorpt_correction_T_min  0.4812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.128
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0450
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1367
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9634
_reflns_number_total             11596
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00077a2.cif
_cod_data_source_block           2_CCDC1
_cod_database_code               7240082
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B), C37(H37A,H37B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 N8(H8), C10(H10), C1(H1), C3(H3), C18(H18), C21(H21), C12(H12), C23(H23),
 C4(H4), C16(H16), C14(H14), C6(H6), C5(H5), C20(H20), C36(H36), C43(H43),
 C19(H19), C25(H25), C38(H38), C32(H32), C34(H34), C28(H28), C13(H13), C42(H42),
  C40(H40), C33(H33), C26(H26), C27(H27), C41(H41)
;
_olex2_submission_special_instructions 'No special instructions were received'