Two unusual 3D honeycomb networks based on Wells–Dawson arsenomolybdates with d10 transition-metal-pyrazole connectors
Cong, Bo-Wen; Su, Zhan-Hua; Zhao, Zhi-Feng; Yu, Bao-Yi; Zhao, Wen-Qi; Ma, Xiu-Juan; Dalton Trans.  (2017) –; doi:10.1039/C7DT01240C

data_7043202
_publ_section_title
;
 Two unusual 3D honeycomb networks based on Wells--Dawson arsenomolybdates
 with d10 transition-metal-pyrazole connectors
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01240C
_journal_year                    2017
_chemical_formula_moiety         '3(C6 H8 Ag N4), 0.5(As2 Mo18 O62)'
_chemical_formula_sum            'C18 H24 Ag3 As Mo9 N12 O31'
_chemical_formula_weight         2166.48
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-03-23
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.14 svn.r3398 for OlexSys, GUI svn.r5328)
;
_audit_update_record
;
2017-03-27 deposited with the CCDC.
2017-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   22.3450(9)
_cell_length_b                   22.3450(9)
_cell_length_c                   34.5488(15)
_cell_measurement_reflns_used    8421
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.154
_cell_measurement_theta_min      2.413
_cell_volume                     14939.1(11)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            38879
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         2.540
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.094
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0634 before and 0.0359 after correction. The Ratio of minimum to maximum transmission is 0.8573. The \l/2 correction factor is Not present.'
_exptl_crystal_density_diffrn    2.890
_exptl_crystal_description       block
_exptl_crystal_F_000             12192
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.369
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0209P)^2^+159.0989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3063
_reflns_number_total             4113
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01240c2.cif
_cod_data_source_block           111
_cod_original_cell_volume        14939.1(16)
_cod_database_code               7043202
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.526
_shelx_estimated_absorpt_t_min   0.440
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: O7(0.5) O7A(0.5) O8(0.5) O8A(0.5) O9(0.5) O9A(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C3(H3), N4(H4), C4(H4A), C5(H5), C6(H6)
;
_shelx_res_checksum              87003
_shelx_fab_checksum              69912
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'