Two new POMOF compounds constructed from polyoxoanions, metals and organic ligands
Xiao, Li-Na; Zhang, Hao; Zhang, Ting-Ting; Zhang, Xiao; Cui, Xiao-Bing; Journal of Solid State Chemistry 259 (2018) 11–18; doi:10.1016/j.jssc.2017.12.025

data_1561199
_publ_section_title
;
 Two new POMOF compounds constructed from polyoxoanions, metals and
 organic ligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              11
_journal_page_last               18
_journal_paper_doi               10.1016/j.jssc.2017.12.025
_journal_volume                  259
_journal_year                    2018
_chemical_formula_sum            'C68 H48 Cu4 Mo10 N12 O42 P V4'
_chemical_formula_weight         3153.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                65.951(3)
_cell_angle_beta                 89.811(3)
_cell_angle_gamma                83.632(3)
_cell_formula_units_Z            1
_cell_length_a                   10.8609(5)
_cell_length_b                   14.1387(5)
_cell_length_c                   15.5971(5)
_cell_measurement_reflns_used    9468
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5790
_cell_measurement_theta_min      3.2770
_cell_volume                     2171.36(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.852
_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  0.0403
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22543
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.152
_diffrn_reflns_theta_min         3.006
_exptl_absorpt_coefficient_mu    2.871
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51848
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    2.412
_exptl_crystal_description       block
_exptl_crystal_F_000             1519
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.884
_refine_diff_density_min         -2.840
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         9986
_refine_ls_number_restraints     492
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+15.8387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1533
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8024
_reflns_number_total             9986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mmc3.cif
_cod_data_source_block           k2
_cod_database_code               1561199
_shelx_res_checksum              24562
_shelx_hkl_checksum              17403