Charge effect of foreign metal ions and the crystal growth process in hybridized metal-organic frameworks
Woo Ram Lee; Dae Won Ryu; Won Ju Phang; Ji Hye Park; Chang Seop Hong; Chem.Commun. 48 (2012) 10847–; doi:10.1039/c2cc35526d

data_7108522
_publ_section_title
;
 Charge effect of foreign metal ions and the crystal growth process in
 hybridized metal-organic frameworks
;
_journal_name_full               Chem.Commun.
_journal_page_first              10847
_journal_paper_doi               10.1039/c2cc35526d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C23.88 H26 Cu N O11 P'
_chemical_formula_weight         597.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.0811(4)
_cell_length_b                   24.0918(6)
_cell_length_c                   14.2992(4)
_cell_measurement_reflns_used    8338
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.119
_cell_measurement_theta_min      2.548
_cell_volume                     5539.8(2)
_computing_cell_refinement       'bruker smart apexii'
_computing_data_collection       'bruker smart apexii'
_computing_data_reduction        'bruker saint'
_computing_molecular_graphics    wingx
_computing_publication_material  wingx
_computing_structure_refinement  'shelxl-97 (sheldrick, 1997)'
_computing_structure_solution    shelxtl
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            83887
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.7905
_exptl_absorpt_correction_T_min  0.7315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2466
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_platon_squeeze_details
;
The contributions of some 548 electrons were removed from the unit-cell contents, and as Z = 8 in this case,
this could/might correspond with the removal of solvent such as 1(DMF) and 3(H2O) [some 69 electrons]
per asymmetric unit.
;
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         6858
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0839P)^2^+1.0527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                5413
_reflns_number_total             6858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35526d.txt
_cod_data_source_block           cutpo2
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7108522