Counterion-induced controllable assembly of 2D and 3D metal‒organic frameworks: effect of coordination modes of dinuclear Cu(ii) paddle-wheel motifs
Jiang, Hai-Long; Xu, Qiang; CrystEngComm 12 (2010) 3815–; doi:10.1039/b921532h

data_7238148
_publ_section_title
;
 Counterion-induced controllable assembly of 2D and 3D metal--organic
 frameworks: effect of coordination modes of dinuclear Cu(ii) paddle-wheel
 motifs
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3815
_journal_paper_doi               10.1039/b921532h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C51 H26 Cu2 F18 O12'
_chemical_formula_weight         1299.80
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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                 123.12(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.760(4)
_cell_length_b                   7.2800(15)
_cell_length_c                   23.402(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2676.8(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23981
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7711
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.718
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+3.4162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                3630
_reflns_number_total             6073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b921532h.txt
_cod_data_source_block           2
_cod_original_cell_volume        2676.8(13)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7238148