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_1561198
_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            'C36 H36 Cu3 Mo12 N8 O42 P V2'
_chemical_formula_weight         2727.48
_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                98.64(3)
_cell_angle_beta                 99.090(17)
_cell_angle_gamma                100.40(3)
_cell_formula_units_Z            1
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_cell_length_b                   10.876(2)
_cell_length_c                   13.584(3)
_cell_measurement_reflns_used    24429
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.02
_cell_volume                     1526.9(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SHELXL-2014/7 (Sheldrick, 2014)'
_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 0.992
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14776
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.022
_exptl_absorpt_coefficient_mu    3.819
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6465
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    2.966
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.147
_refine_diff_density_max         2.511
_refine_diff_density_min         -3.371
_refine_diff_density_rms         0.310
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         6844
_refine_ls_number_restraints     510
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1294P)^2^+21.3663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2036
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6068
_reflns_number_total             6844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mmc2.cif
_cod_data_source_block           k1
_cod_original_cell_volume        1526.9(7)
_cod_database_code               1561198
_shelx_res_checksum              55046
_shelx_hkl_checksum              41249