The electrochemical properties, nitrogen adsorption, and photocatalytic activities of three 3D metal‒organic frameworks bearing the rigid terphenyl tetracarboxylates ligands
Mu, Bao; Li, Chang-Xia; Song, Ming; Ren, Yan-Li; Huang, Ru-Dan; CrystEngComm 18 (2016) 3086–; doi:10.1039/C6CE00087H

data_7224738
_publ_section_title
;
 The electrochemical properties, nitrogen adsorption, and photocatalytic
 activities of three 3D metal--organic frameworks bearing the rigid
 terphenyl tetracarboxylates ligands
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3086
_journal_paper_doi               10.1039/C6CE00087H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C22 H12 Mn O8'
_chemical_formula_sum            'C22 H12 Mn O8'
_chemical_formula_weight         459.26
_chemical_name_systematic
;
 ? 
;
_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
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2016-02-18
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-03-24 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                75.987(1)
_cell_angle_beta                 81.807(2)
_cell_angle_gamma                79.391(1)
_cell_formula_units_Z            1
_cell_length_a                   4.8040(3)
_cell_length_b                   9.8809(7)
_cell_length_c                   10.0661(9)
_cell_measurement_reflns_used    1544
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4.2
_cell_volume                     453.26(6)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.9668
_diffrn_measured_fraction_theta_max 0.9668
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.1363
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2689
_diffrn_reflns_theta_full        24.9983
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_correction_T_min  0.9121
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             233
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.9483
_refine_diff_density_min         -0.9052
_refine_diff_density_rms         0.1734
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             4.8575
_refine_ls_goodness_of_fit_ref   1.0052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0052
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0702
_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^)+(0.1018P)^2^+0.3631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1891
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                1085
_reflns_number_total             1544
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6ce00087h2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
'Adding full bibliography for 7224738--7224740.cif.'
_cod_database_code               7224738
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C9(H9), C10(H10)
2.b Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'