Cu2[o-Br-C6H3(CO2)2]2(H2O)2.(DMF)8(H2O)2: A Framework Deliberately Designed To Have the NbO Structure Type
Mohamed Eddaoudi; Jaheon Kim; Michael O'Keeffe; Omar M. Yaghi; Journal of the American Chemical Society 124 (2002) 376–377; doi:10.1021/ja017154e

data_4114576
_publ_contact_author
;
Omar M. Yaghi
Department of Chemistry
University of Michigan
930 N. University Ave.
Ann Arbor, MI 48109-1055, USA
;
_publ_contact_author_email       oyaghi@umich.edu
_publ_section_title
;
 Cu2[o-Br-C6H3(CO2)2]2(H2O)2.(DMF)8(H2O)2: A Framework Deliberately
 Designed To Have the NbO Structure Type
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              376
_journal_page_last               377
_journal_paper_doi               10.1021/ja017154e
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C40 H70 Br2 Cu2 N8 O20'
_chemical_formula_weight         1269.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_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            6
_cell_length_a                   21.607(3)
_cell_length_b                   21.607(3)
_cell_length_c                   21.607(3)
_cell_measurement_reflns_used    1244
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15.25
_cell_measurement_theta_min      2.31
_cell_volume                     10087(2)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       'omega & phi scan'
_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  0.3281
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33854
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.884
_exptl_absorpt_correction_T_max  0.9423
_exptl_absorpt_correction_T_min  0.7140
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       block
_exptl_crystal_F_000             3924
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         752
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          1.349
_refine_ls_shift/su_mean         0.115
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1699P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2215
_refine_ls_wR_factor_ref         0.2840
_reflns_number_gt                321
_reflns_number_total             752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja017154e_s2.cif
_cod_data_source_block           MOF-101
_cod_original_cell_volume        10088(2)
_cod_original_formula_sum        'C40 H70 N8 O20 Cu2 Br2'
_cod_database_code               4114576