Two extended Wells‒Dawson arsenomolybdate architectures directed by Na(i) and/or Cu(i) organic complex linkers
Li, Feng-rui; Lv, Jing-hua; Yu, Kai; Zhang, He; Wang, Chun-mei; Wang, Chunxiao; Zhou, Bai-bin; CrystEngComm 19 (2017) 2320–; doi:10.1039/C6CE02539K

data_7227907
_publ_section_title
;
 Two extended Wells--Dawson arsenomolybdate architectures directed by
 Na(i) and/or Cu(i) organic complex linkers
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2320
_journal_paper_doi               10.1039/C6CE02539K
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C144 H144 As12 Cu36 Mo108 N216 O372'
_chemical_formula_sum            'C144 H144 As12 Cu36 Mo108 N216 O372'
_chemical_formula_weight         24400.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-11 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   22.034(13)
_cell_length_b                   22.034(13)
_cell_length_c                   34.773(16)
_cell_measurement_reflns_used    3437
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      1.58
_cell_volume                     14620(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            28133
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    4.290
_exptl_absorpt_correction_T_max  0.5123
_exptl_absorpt_correction_T_min  0.4521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11472
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         5.117
_refine_diff_density_min         -3.120
_refine_diff_density_rms         0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2937
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1032P)^2^+1296.6532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2128
_reflns_number_gt                2439
_reflns_number_total             2937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce02539k2.cif
_cod_data_source_block           aa
_cod_depositor_comments
'Adding full bibliography for 7227906--7227907.cif.'
_cod_original_sg_symbol_Hall     ' -R 3 2"c'
_cod_original_sg_symbol_H-M      ' R -3 c'
_cod_database_code               7227907