Assembly of new polyoxometalate–templated metal–organic frameworks based on flexible ligands
Li, Na; Mu, Bao; Lv, Lei; Huang, Rudan; Journal of Solid State Chemistry 226 (2015) 88–93; doi:10.1016/j.jssc.2015.02.005

data_1561970
_publ_section_title
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 Assembly of new polyoxometalate--templated metal--organic frameworks
 based on flexible ligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              88
_journal_page_last               93
_journal_paper_doi               10.1016/j.jssc.2015.02.005
_journal_volume                  226
_journal_year                    2015
_chemical_formula_moiety
'Co4 H4 O70 P2 W18, C20 H38 Co N8 O4, 2(C10 H16 N4),6(H2 O)'
_chemical_formula_sum            'C40 H86 Co5 N16 O80 P2 W18'
_chemical_formula_weight         5737.14
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                68.895(7)
_cell_angle_beta                 73.968(7)
_cell_angle_gamma                69.981(6)
_cell_formula_units_Z            1
_cell_length_a                   12.1343(7)
_cell_length_b                   13.5519(9)
_cell_length_c                   18.7733(18)
_cell_measurement_reflns_used    2357
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8200
_cell_measurement_theta_min      2.9510
_cell_volume                     2664.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0848
_diffrn_reflns_av_sigmaI/netI    0.1616
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16970
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    20.232
_exptl_absorpt_correction_T_max  0.1303
_exptl_absorpt_correction_T_min  0.1068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purplish
_exptl_crystal_density_diffrn    3.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2575
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         3.260
_refine_diff_density_min         -5.063
_refine_diff_density_rms         0.586
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         9390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0718
_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^)+(0.0428P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                5913
_reflns_number_total             9390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            compound1-4.cif
_cod_data_source_block           140128b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        2664.6(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1561970