Controllable self-assembly of four new metal–organic frameworks based on different phosphomolybdate clusters by altering the molar ratio of H3PO4 and Na2MoO4
Meng, Jing-Xin; Lu, Ying; Li, Yang-Guang; Fu, Hai; Wang, En-Bo; CrystEngComm 13 (2011) 2479–; doi:10.1039/c0ce00639d

data_7205682
_publ_section_title
;
 Controllable self-assembly of four new metal--organic frameworks based
 on different phosphomolybdate clusters by altering the molar ratio of
 H3PO4 and Na2MoO4
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2479
_journal_paper_doi               10.1039/c0ce00639d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C56 H74 Mo10 N16 Na2 O50 P4'
_chemical_formula_weight         2900.58
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.23(3)
_cell_angle_beta                 81.19(3)
_cell_angle_gamma                88.27(3)
_cell_formula_units_Z            1
_cell_length_a                   11.467(2)
_cell_length_b                   12.372(3)
_cell_length_c                   16.851(3)
_cell_measurement_reflns_used    21640
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.22
_cell_volume                     2222.6(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21640
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         9995
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0725P)^2^+1.6513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                7600
_reflns_number_total             9995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00639d.txt
_cod_data_source_block           193a
_cod_depositor_comments
;

2024-04-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C28 H37 Mo5 N8 Na O25 P2'
_cod_original_formula_weight         1450.29
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2222.7(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205682