From 1D to 3D Single-Crystal-to-Single-Crystal Structural Transformations Based on Linear Polyanion [Mn4(H2O)18WZnMn2(H2O)2(ZnW9O34)2]4-
Lian-Xu Shi; Wen-Feng Zhao; Xuan Xu; Jing Tang; Chuan-De Wu; Inorganic Chemistry 50 (2011) 12387–12389; doi:10.1021/ic2020572

data_4327189
_publ_section_title
;
 From 1D to 3D Single-Crystal-to-Single-Crystal Structural Transformations
 Based on Linear Polyanion [Mn4(H2O)18WZnMn2(H2O)2(ZnW9O34)2]4-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12387
_journal_page_last               12389
_journal_paper_doi               10.1021/ic2020572
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Cu2 H68 Mn6 O102 W19 Zn3'
_chemical_formula_weight         5846.52
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.604(8)
_cell_angle_beta                 87.472(8)
_cell_angle_gamma                69.130(10)
_cell_formula_units_Z            1
_cell_length_a                   11.9163(14)
_cell_length_b                   12.2608(12)
_cell_length_c                   16.2768(15)
_cell_measurement_reflns_used    12706
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      61.58
_cell_measurement_theta_min      4.91
_cell_volume                     2168.9(4)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1177
_diffrn_reflns_av_sigmaI/netI    0.1389
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12706
_diffrn_reflns_theta_full        61.58
_diffrn_reflns_theta_max         61.58
_diffrn_reflns_theta_min         4.91
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    54.551
_exptl_absorpt_correction_T_max  0.07
_exptl_absorpt_correction_T_min  0.05
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.476
_exptl_crystal_description       block
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.661
_refine_diff_density_min         -3.865
_refine_diff_density_rms         0.835
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.357
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.357
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_gt           0.1271
_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^)+(0.0831P)^2^+86.1321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2747
_refine_ls_wR_factor_ref         0.2978
_reflns_number_gt                4324
_reflns_number_total             6603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2020572_si_002_3.cif
_cod_data_source_block           New3
_cod_original_formula_sum        'H68 Cu2 Mn6 O102 W19 Zn3'
_cod_database_code               4327189