Controllable self-assembly of two novel metal‒organic frameworks based on different tetradentate in situ ligands
Meng, Jing-Xin; Li, Yang-Guang; Fu, Hai; Wang, Xiao-Lan; Wang, En-Bo; CrystEngComm 13 (2011) 649–; doi:10.1039/c0ce00356e

data_7205310
_publ_section_title
;
 Controllable self-assembly of two novel metal--organic frameworks
 based on different tetradentate in situ ligands
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              649
_journal_paper_doi               10.1039/c0ce00356e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C54 H50 Cu3 Mo8 N12 O44 P V6'
_chemical_formula_weight         2865.81
_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                66.67(3)
_cell_angle_beta                 67.42(3)
_cell_angle_gamma                75.36(3)
_cell_formula_units_Z            1
_cell_length_a                   12.876(3)
_cell_length_b                   13.256(3)
_cell_length_c                   14.198(3)
_cell_measurement_reflns_used    16087
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.03
_cell_volume                     2040.1(10)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0767
_diffrn_reflns_av_sigmaI/netI    0.1038
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16087
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.719
_exptl_absorpt_correction_T_max  0.550
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    2.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1386
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.859
_refine_diff_density_min         -1.855
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         7152
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0695
_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^)+(0.0592P)^2^+21.2970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                4616
_reflns_number_total             7152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00356E.TXT
_cod_data_source_block           589a
_cod_original_cell_volume        2040.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205310