A novel 3D POMOFs based on Wells-Dawson arsenomolybdates with excellent photocatalytic and lithium-ion batteries performance
Cong, Bowen; Su, Zhanhua; Zhao, Zhifeng; Wang, Bo; CrystEngComm  (2017) –; doi:10.1039/C7CE01734K

data_7229514
_publ_section_title
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 A novel 3D POMOFs based on Wells-Dawson arsenomolybdates with excellent
 photocatalytic and lithium-ion batteries performance
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01734K
_journal_year                    2017
_chemical_formula_moiety
'0.33(As2 Mo18 O62), 0.11(C126 H180 Cu9 N108)'
_chemical_formula_sum            'C14 H20 As0.67 Cu Mo6 N12 O20.67'
_chemical_formula_weight         1376.21
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-05-15
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-06-29 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   25.3114(6)
_cell_length_b                   25.3114(6)
_cell_length_c                   14.3685(7)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.34
_cell_volume                     7972.1(5)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_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  0.0261
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25944
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_min         2.337
_exptl_absorpt_coefficient_mu    3.357
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5907
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.426
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         4411
_refine_ls_number_restraints     1261
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0463P)^2^+56.5464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3798
_reflns_number_total             4411
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01734k2.cif
_cod_data_source_block           cbw61236a_0m
_cod_original_cell_volume        7972.1(6)
_cod_database_code               7229514
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N2B-C3B = C3-N2 = C3A-N2A = C5-N4 = N4A-C5A = N4B-C5B
 1.457 with sigma of 0.02
 C4B-C3B = C4A-C3A = C4-C3 = C4-C5 = C4A-C5A = C4B-C5B
 1.52 with sigma of 0.02
 C3A-C4A
 1.52 with sigma of 0.001
 C4A-N2A
 2.32 with sigma of 0.02
 C3B-C5B = C5-C3 = C3A-C5A
 2.182 with sigma of 0.01
 N1B-C2B \\sim C2-N1 \\sim C7-N6 \\sim N6A-C7A \\sim N1A-C2A \\sim N6B-C7B
 with sigma of 0.01
 C2B-N3B \\sim N3-C2 \\sim N5-C7 \\sim C7A-N5A \\sim N3A-C2A \\sim C7B-N5B
 with sigma of 0.01
 N2-N3 \\sim N3B-N2B \\sim N4-N5 \\sim N4A-N5A \\sim N4B-N5B \\sim N2A-N3A
 with sigma of 0.01
 C1B-N2B \\sim C1-N2 \\sim N4A-C6A \\sim N4-C6 \\sim C1A-N2A \\sim N4B-C6B
 with sigma of 0.01
 C1B-N1B \\sim C1-N1 \\sim C1A-N1A \\sim C6B-N6B \\sim C6-N6 \\sim C6A-N6A
 with sigma of 0.01
 N1A-Cu1 \\sim Cu1-N1B \\sim Cu1-N1
 with sigma of 0.001
 C2A-C1A \\sim C2B-C1B \\sim C1-C2
 with sigma of 0.02
 C7B-C6B \\sim C7-C6 \\sim C7A-C6A
 with sigma of 0.02
3. Restrained planarity
 N4B, N5B, N6B, C6B, C7B
 with sigma of 0.1
 N1, N2, N3, C1, C2
 with sigma of 0.1
4. Rigid bond restraints
 N1, N1A, N1B, N2, N2A, N2B, N3, N3A, N3B, N4, N4A, N4B, N5, N5A, N5B, N6, N6A,
  N6B, C1, C1A, C1B, C2, C2A, C2B, C3, C3A, C3B, C4, C4A, C4B, C5, C5A, C5B, C6,
  C6A, C6B, C7, C7A, C7B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
N1 \\sim N1A \\sim N1B \\sim N2 \\sim N2A \\sim N2B \\sim N3 \\sim N3A \\sim
N3B \\sim N4 \\sim N4A \\sim N4B \\sim N5 \\sim N5A \\sim N5B \\sim N6 \\sim
N6A \\sim N6B \\sim C1 \\sim C1A \\sim C1B \\sim C2 \\sim C2A \\sim C2B \\sim
C3 \\sim C3A \\sim C3B \\sim C4 \\sim C4A \\sim C4B \\sim C5 \\sim C5A \\sim
C5B \\sim C6 \\sim C6A \\sim C6B \\sim C7 \\sim C7A \\sim C7B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
6. Others
 1*[Sof(N1B)+Sof(N2B)+Sof(N3B)+Sof(N4B)+Sof(N5B)+Sof(N6B)+Sof(C1B)+Sof(H1B)+
 Sof(C2B)+Sof(H2B)+Sof(C3B)+Sof(H3BA)+Sof(H3BB)+Sof(C4B)+Sof(H4BA)+Sof(H4BB)+
 Sof(C5B)+Sof(H5BA)+Sof(H5BB)+Sof(C6B)+Sof(H6B)+Sof(C7B)+Sof(H7B)]+1*[Sof(N1)+
 Sof(N2)+Sof(N3)+Sof(N4)+Sof(N5)+Sof(N6)+Sof(C1)+Sof(H1)+Sof(C2)+Sof(H2)+
 Sof(C3)+Sof(H3A)+Sof(H3B)+Sof(C4)+Sof(H4A)+Sof(H4B)+Sof(C5)+Sof(H5A)+Sof(H5B)+
 Sof(C6)+Sof(H6)+Sof(C7)+Sof(H7)]+1*[Sof(N1A)+Sof(N2A)+Sof(N3A)+Sof(N4A)+
 Sof(N5A)+Sof(N6A)+Sof(C1A)+Sof(H1A)+Sof(C2A)+Sof(H2A)+Sof(C3A)+Sof(H3AA)+
 Sof(H3AB)+Sof(C4A)+Sof(H4AA)+Sof(H4AB)+Sof(C5A)+Sof(H5AA)+Sof(H5AB)+Sof(C6A)+
 Sof(H6A)+Sof(C7A)+Sof(H7A)]=1 with esd of 0.0001
 Sof(Mo3A)=Sof(O10A)=Sof(O11A)=1-FVAR(1)
 Sof(Mo3)=Sof(O10)=Sof(O11)=FVAR(1)
 Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=Sof(N5)=Sof(N6)=Sof(C1)=Sof(H1)=Sof(C2)=
 Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=
 Sof(H5B)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=FVAR(2)
 Sof(N1A)=Sof(N2A)=Sof(N3A)=Sof(N4A)=Sof(N5A)=Sof(N6A)=Sof(C1A)=Sof(H1A)=
 Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=FVAR(3)
 Sof(N1B)=Sof(N2B)=Sof(N3B)=Sof(N4B)=Sof(N5B)=Sof(N6B)=Sof(C1B)=Sof(H1B)=
 Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=
 Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=FVAR(4)
 Fixed Sof: O2(0.5) O2A(0.5) O3(0.5) O3A(0.5) O5(0.5) O5A(0.5) O6(0.5) O6A(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C3A(H3AA,H3AB), C3B(H3BA,H3BB), C4(H4A,H4B), C4A(H4AA,H4AB),
 C4B(H4BA,H4BB), C5(H5A,H5B), C5A(H5AA,H5AB), C5B(H5BA,H5BB)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C1A(H1A), C1B(H1B), C2(H2), C2A(H2A), C2B(H2B), C6(H6), C6A(H6A),
 C6B(H6B), C7(H7), C7A(H7A), C7B(H7B)
;
_olex2_submission_special_instructions 'No special instructions were received'