Tuning the structures based on polyoxometalates from 1-D to 2-D by using different secondary organic ligands.
Hu, Yang-Yang; Xiao-Zhang, ?; Zhao, De-Chuan; Guo, Hai-Yang; Fu, Li-Wei; Guo, Lan-Lan; Cui, Xiao-Bing; Huo, Qi-Sheng; Xu, Ji-Qing; Dalton transactions (Cambridge, England : 2003) 44 (2015) 14830–14841; doi:10.1039/c5dt02060c

data_7035860
_publ_section_title
;
 Tuning the structures based on polyoxometalates from 1-D to 2-D by using
 different secondary organic ligands.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14830
_journal_page_last               14841
_journal_paper_doi               10.1039/c5dt02060c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C36 H35 Cu3 Ge N6 O49.5 W12'
_chemical_formula_weight         3813.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-07-14 deposited with the CCDC.
2015-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                99.63(3)
_cell_angle_beta                 94.38(3)
_cell_angle_gamma                94.97(3)
_cell_formula_units_Z            2
_cell_length_a                   14.010(3)
_cell_length_b                   14.252(3)
_cell_length_c                   17.350(3)
_cell_measurement_reflns_used    13380
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7530
_cell_measurement_theta_min      3.3300
_cell_volume                     3388.0(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9737
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32952
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.114
_diffrn_reflns_theta_min         2.914
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    21.740
_exptl_absorpt_correction_T_max  0.079
_exptl_absorpt_correction_T_min  0.017
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.738
_exptl_crystal_description       block
_exptl_crystal_F_000             3391
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_refine_diff_density_max         6.947
_refine_diff_density_min         -4.023
_refine_diff_density_rms         0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         15650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0612
_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^)+(0.0508P)^2^+126.8366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13059
_reflns_number_total             15650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02060c2.cif
_cod_data_source_block           shelx_6
_cod_depositor_comments
'Adding full bibliography for 7035855--7035860.cif.'
_cod_original_formula_sum        'C36 H35 Cu3 Ge N6 O49.50 W12'
_cod_database_code               7035860
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.046
_shelx_estimated_absorpt_t_max   0.129
_exptl_absorpt_special_details
;  
R(int) was 0.0460 before and 0.0421 after correction. The Ratio of minimum to 
maximum transmission is 0.2152.
;
_shelx_res_checksum              89556