Cu(II) MOFs Based on Bipyridyls: Topology, Magnetism, and Exploring Sensing Ability toward Multiple Nitroaromatic Explosives.
Ahamad, M. Naqi; Shahid, M.; Ahmad, Musheer; Sama, Farasha; ACS omega 4 (2019) 7738–7749; doi:10.1021/acsomega.9b00715

data_4515044
_publ_section_title
;
 Cu(II) MOFs Based on Bipyridyls: Topology, Magnetism, and Exploring
 Sensing Ability toward Multiple Nitroaromatic Explosives.
;
_journal_issue                   4
_journal_name_full               'ACS omega'
_journal_page_first              7738
_journal_page_last               7749
_journal_paper_doi               10.1021/acsomega.9b00715
_journal_volume                  4
_journal_year                    2019
_chemical_formula_moiety         'C5 H4 Cl Cu N'
_chemical_formula_sum            'C5 H4 Cl Cu N'
_chemical_formula_weight         177.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-03-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.668(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.7495(8)
_cell_length_b                   12.724(2)
_cell_length_c                   11.3220(18)
_cell_measurement_reflns_used    581
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      3.13
_cell_volume                     539.05(17)
_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)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9906
_diffrn_measured_fraction_theta_max 0.9906
_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  0.0830
_diffrn_reflns_av_unetI/netI     0.1285
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2759
_diffrn_reflns_theta_full        26.0285
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    4.406
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0581 before and 0.0389 after correction.
The Ratio of minimum to maximum transmission is 0.8198.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.1819
_exptl_crystal_description       block
_exptl_crystal_F_000             350.0114
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.7396
_refine_diff_density_min         -1.5479
_refine_diff_density_rms         0.3988
_refine_ls_d_res_high            0.8098
_refine_ls_d_res_low             6.3620
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.1100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    9
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1100
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0224P)^2^+0.8337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              4
_reflns_limit_h_min              -4
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                759
_reflns_number_total             1059
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ao9b00715_si_003.cif
_cod_data_source_block           MOF2
_cod_database_code               4515044
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(C4)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C4(H4), C2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'