A novel sustainable metal organic framework as the ultimate aqueous phase sensor for natural hazards: detection of nitrobenzene and F− at the ppb level and rapid and selective adsorption of methylene blue
I., Mantasha; Shahid, M.; Saleh, Hatem A. M.; Qasem, Khalil M. A.; Ahmad, Musheer; CrystEngComm  (2020) –; doi:10.1039/D0CE00356E

data_7240576
_publ_section_title
;
 A novel sustainable metal organic framework as the ultimate aqueous phase
 sensor for natural hazards: detection of nitrobenzene and F&#x2212; at
 the ppb level and rapid and selective adsorption of methylene blue
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00356E
_journal_year                    2020
_chemical_formula_moiety         'C22 H21 Cu N4 O2, 2(N O3), H2 O'
_chemical_formula_sum            'C22 H23 Cu N6 O9'
_chemical_formula_weight         579.01
_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_Int_Tables_number      2
_audit_creation_date             2018-06-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-10 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                73.201(3)
_cell_angle_beta                 78.789(3)
_cell_angle_gamma                77.578(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5292(9)
_cell_length_b                   11.1315(10)
_cell_length_c                   15.3249(14)
_cell_measurement_reflns_used    6246
_cell_volume                     1662.4(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0900
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25727
_diffrn_reflns_theta_full        24.9998
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1120 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.8743.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.1566
_exptl_crystal_F_000             596.9873
_refine_diff_density_max         0.8189
_refine_diff_density_min         -0.5895
_refine_diff_density_rms         0.1158
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             7.2617
_refine_ls_goodness_of_fit_ref   1.1396
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5832
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.1390
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.1826
_refine_ls_shift/su_mean         0.0224
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1761
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4435
_reflns_number_total             5832
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0ce00356e2.cif
_cod_data_source_block           mf88_0m
_cod_database_code               7240576
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 O2-H2
 0.85 with sigma of 0.01
 C1-H1
 1.891947 with sigma of 0.02
 Cu0A-H1
 2.973434 with sigma of 0.02
 C7-H2
 1.887386 with sigma of 0.02
 Cu0A-H2
 3.020889 with sigma of 0.02
3.a Free rotating group:
 O9(H9a,H9b)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C1(H1a,H1b)
3.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C18(H18), C19(H19), C21(H21), C12(H12), C8(H8), C9(H9), C11(H11),
 C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'