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_7236177
_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         '0.25(C256 H168 Cd12 N40 O52)'
_chemical_formula_sum            'C64 H42 Cd3 N10 O13'
_chemical_formula_weight         1496.27
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_atom_sites_solution_hydrogens   mixed
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.98(3)
_cell_length_b                   7.904(7)
_cell_length_c                   26.80(3)
_cell_measurement_reflns_used    7363
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.3015
_cell_measurement_theta_min      2.5745
_cell_volume                     6774(12)
_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      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0340
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_number            4844
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.548
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.5195
_exptl_absorpt_correction_T_min  0.4650
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       block
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.610
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.35(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         4844
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+42.1969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4578
_reflns_number_total             4844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01457g2.cif
_cod_data_source_block           a_sq_s
_cod_original_cell_volume        6774(11)
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_database_code               7236177
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.65(6) 0.35(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 H20-H29
 2.2 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5)
6.a Rotating group:
 O1W(H1WA,H1WB)
6.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C8(H8), C22(H22), N2(H2), C24(H24), C2(H2A), C29(H29), C30(H30),
 C5(H5), C6(H6), C9(H9), C12(H12), C15(H15), C11(H11), C14(H14), C17(H17),
 N4(H4), C1(H1), C28(H28), N5(H5A)
;
_shelx_res_checksum              94134
_shelx_fab_checksum              39407
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'