Three novel metal‒organic frameworks based on an unsymmetrical rigid carboxylate ligand for luminescence sensing of nitrobenzene derivatives and magnetic properties
Wang, Xiao-Xiao; Wang, Xiao-Qing; Niu, Xiao-Yan; Hu, Tuo-Ping; CrystEngComm 18 (2016) 7471–; doi:10.1039/C6CE01457G

data_7236176
_publ_section_title
;
 Three novel metal--organic frameworks based on an unsymmetrical rigid
 carboxylate ligand for luminescence sensing of nitrobenzene derivatives
 and magnetic properties
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              7471
_journal_paper_doi               10.1039/C6CE01457G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C32 H21 Co N5 O6'
_chemical_formula_sum            'C32 H21 Co N5 O6'
_chemical_formula_weight         630.47
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-07-25
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_audit_update_record
;
2016-07-25 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.339(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6354(3)
_cell_length_b                   21.9273(7)
_cell_length_c                   18.4048(6)
_cell_measurement_reflns_used    1845
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.358
_cell_measurement_theta_min      2.653
_cell_volume                     3308.0(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.1217
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18838
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         2.650
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.5195
_exptl_absorpt_correction_T_min  0.4650
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.0648
_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^)+(0.0814P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3330
_reflns_number_total             7577
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01457g2.cif
_cod_data_source_block           p_sq
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7236176
_shelx_estimated_absorpt_t_max   0.871
_shelx_estimated_absorpt_t_min   0.848
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C5(H5), C8(H8), C10(H10), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C25(H25), C26(H26), C27(H27),
  C29(H29), C32(H32), C30(H30), C31(H31)
2.b Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_shelx_res_checksum              65435
_shelx_fab_checksum              79596
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'