Unusual assembly of lacunary heteropolymolybdates with cyanometalate fragment.
Wang, Ya; Jiang, Ning; Li, Fengyan; Zheng, Yanzhen; Xu, Lin; Sun, Minghui; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16147–16151; doi:10.1039/c4dt01875c

data_7031856
_publ_section_title
;
 Unusual assembly of lacunary heteropolymolybdates with cyanometalate
 fragment.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16147
_journal_page_last               16151
_journal_paper_doi               10.1039/c4dt01875c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C94 H254 Fe2 Ge4 Mn3 Mo44 N28 Na2 O194'
_chemical_formula_weight         9715.47
_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
_audit_update_record
;
2014-07-16 # Formatted by publCIF
;
_cell_angle_alpha                103.893(2)
_cell_angle_beta                 108.851(2)
_cell_angle_gamma                104.898(2)
_cell_formula_units_Z            1
_cell_length_a                   16.980(2)
_cell_length_b                   22.097(3)
_cell_length_c                   23.703(3)
_cell_measurement_reflns_used    3767
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.81
_cell_volume                     7608.8(17)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w 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  0.0487
_diffrn_reflns_av_unetI/netI     0.1503
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33877
_diffrn_reflns_theta_full        23.49
_diffrn_reflns_theta_max         23.49
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    2.417
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4691
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1215
_refine_ls_number_reflns         22203
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0609
_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^)+(0.0440P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                8798
_reflns_number_total             22203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01875c2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7031856.cif.'
_cod_original_cell_volume        7608.7(16)
_cod_database_code               7031856