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_7236178
_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         'C82 H58 Mn3 N14 O16'
_chemical_formula_sum            'C82 H58 Mn3 N14 O16'
_chemical_formula_weight         1660.24
_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   mixed
_audit_creation_date             2016-04-25
_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                80.255(7)
_cell_angle_beta                 75.531(6)
_cell_angle_gamma                86.663(7)
_cell_formula_units_Z            1
_cell_length_a                   9.856(7)
_cell_length_b                   10.988(8)
_cell_length_c                   17.309(13)
_cell_measurement_reflns_used    2003
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.125
_cell_measurement_theta_min      2.712
_cell_volume                     1789(2)
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_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  0.0777
_diffrn_reflns_av_unetI/netI     0.1236
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20636
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.855
_diffrn_reflns_theta_min         2.709
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.5195
_exptl_absorpt_correction_T_min  0.4650
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             851
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         8427
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0496P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4451
_reflns_number_total             8427
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01457g2.cif
_cod_data_source_block           a
_cod_database_code               7236178
_shelx_estimated_absorpt_t_max   0.878
_shelx_estimated_absorpt_t_min   0.834
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
2. Restrained distances
 H2WB-O2W = H2WA-O2W
 0.85 with sigma of 0.02
 H2WB-H2WA
 1.35 with sigma of 0.02
3. Others
 Sof(C19)=Sof(H19)=1-FVAR(1)
 Sof(C20)=Sof(H20)=FVAR(1)
 Sof(C18)=1-FVAR(2)
 Sof(C17)=FVAR(2)
4.a Riding coordinates:
 O1W(H1WA,H1WB)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C5(H5), C14(H14), C19(H19), C37(H37), C11(H11), C27(H27), C33(H33),
 C6(H6), C7(H7), C30(H30), C42(H42), C28(H28), C40(H40), C13(H13), C24(H24),
 C22(H22), C39(H39), C35(H35), C9(H9), C1(H1), C26(H26), C23(H23), C2(H2),
 C3(H3), C20(H20)
;
_shelx_res_checksum              14468
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'