Quantification of Site-Specific Cation Exchange in Metal‒Organic Frameworks Using Multi-Wavelength Anomalous X-ray Dispersion
Brozek, Carl K.; Cozzolino, Anthony F.; Teat, Simon J.; Chen, Yu-Sheng; Dincă, Mircea; Chemistry of Materials 25 (2013) 2998–; doi:10.1021/cm400858d

data_4001787
_publ_section_title
;
 Quantification of Site-Specific Cation Exchange in Metal--Organic
 Frameworks Using Multi-Wavelength Anomalous X-ray Dispersion
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2998
_journal_paper_doi               10.1021/cm400858d
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'C41 H12 Cl Cu Mn7 N48 O5'
_chemical_formula_weight         1740.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P 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            2
_cell_length_a                   18.4852(5)
_cell_length_b                   18.4852(5)
_cell_length_c                   18.4852(5)
_cell_measurement_temperature    296(2)
_cell_volume                     6316.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45077
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.905
_exptl_crystal_density_diffrn    0.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1710
_refine_diff_density_max         2.163
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.883
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.883
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.1291
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3587
_refine_ls_wR_factor_ref         0.4042
_reflns_number_gt                1194
_reflns_number_total             1489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm400858d_si_002.cif
_cod_data_source_block           cumnbtt_16kev_0m
_cod_database_code               4001787