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_7224739
_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         'C44 H40 Ni6 O28, 3(H2 O)'
_chemical_formula_sum            'C44 H46 Ni6 O31'
_chemical_formula_weight         1422.95
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-03-23
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-03-24 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                69.1930(10)
_cell_angle_beta                 79.6760(10)
_cell_angle_gamma                81.008(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0031(9)
_cell_length_b                   11.2217(11)
_cell_length_c                   11.6959(11)
_cell_measurement_reflns_used    638
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.3640
_cell_measurement_theta_min      6.8890
_cell_volume                     1321.3(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_unetI/netI     0.2317
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8203
_diffrn_reflns_theta_full        71.02
_diffrn_reflns_theta_max         71.02
_diffrn_reflns_theta_min         4.08
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.176
_exptl_absorpt_correction_T_max  0.8573
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.178
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.00081(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4949
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1899
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+3.1903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.2865
_reflns_number_gt                2156
_reflns_number_total             4949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00087h2.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
'Adding full bibliography for 7224738--7224740.cif.'
_cod_database_code               7224739
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H5WA,H5WB} of O5W, {H4WA,H4WB} of O4W, All O(H) groups
 At 1.5 times of:
  {H1WA,H1WB} of O1W, {H2WA,H2WB} of O2W, {H3WA,H3WB} of O3W, {H7A,H7B} of O7
2. Uiso/Uaniso restraints and constraints
Uanis(O2W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O5W(0.5) H5WA(0.5) H5WB(0.5)
4.a Riding coordinates:
 O1(H1), O1W(H1WA,H1WB), O2(H2), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,
 H4WB), O5W(H5WA,H5WB)
4.b Rotating group:
 O7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15), C17(H17), C18(H18),
 C21(H21), C22(H22)
;
_olex2_submission_special_instructions 'No special instructions were received'