pH and Ligand Dependent Assembly of Well-Dawson Arsenomolybdate Capped Architectures.
Zhang, He; Yu, Kai; Wang, Chunmei; Su, Zhanhua; Wang, Chunxiao; Sun, Di; Cai, Honghong; Chen, Zhaoyi; Zhou, Baibin; Inorganic chemistry  (2014) 141114084304005–; doi:10.1021/ic5014973

data_4341677
_publ_section_title
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 pH and Ligand Dependent Assembly of Well-Dawson Arsenomolybdate Capped
 Architectures.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141114084304005
_journal_paper_doi               10.1021/ic5014973
_journal_year                    2014
_chemical_formula_moiety         'As2 Mo18 O62, 3(C9 H14 N6), 6(H2 O)'
_chemical_formula_sum            'C27 H54 As2 Mo18 N18 O68'
_chemical_formula_weight         3595.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                80.6570(10)
_cell_angle_beta                 83.9260(10)
_cell_angle_gamma                69.03
_cell_formula_units_Z            2
_cell_length_a                   13.1740(5)
_cell_length_b                   16.4284(7)
_cell_length_c                   21.4212(9)
_cell_measurement_temperature    293(2)
_cell_volume                     4265.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  '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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37467
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    3.439
_exptl_absorpt_correction_T_max  0.4076
_exptl_absorpt_correction_T_min  0.3113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3416.0
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.108
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1198
_refine_ls_number_reflns         20631
_refine_ls_number_restraints     283
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+18.2984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                16832
_reflns_number_total             21231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5014973_si_002.cif
_cod_data_source_block           ch3106_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
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_cod_database_code               4341677