Programmable Topology in New Families of Heterobimetallic Metal-Organic Frameworks.
Muldoon, Patrick F.; Liu, Chong; Miller, Carson C.; Koby, S. Benjamin; Gamble Jarvi, Austin; Luo, Tian-Yi; Saxena, Sunil; O'Keeffe, Michael; Rosi, Nathaniel L.; Journal of the American Chemical Society 140 (2018) 6194–6198; doi:10.1021/jacs.8b02192

data_4132188
_publ_section_title
;
 Programmable Topology in New Families of Heterobimetallic Metal-Organic
 Frameworks.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6194
_journal_page_last               6198
_journal_paper_doi               10.1021/jacs.8b02192
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         '0.04(C120 Cd3 Cl6 Dy6 F12 N12 O32)'
_chemical_formula_sum            'C5 Cd0.12 Cl0.25 Dy0.25 F0.5 N0.5 O1.33'
_chemical_formula_weight         161.43
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_audit_creation_date             2018-01-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   16.0403(7)
_cell_length_b                   16.0403(7)
_cell_length_c                   16.0403(7)
_cell_measurement_reflns_used    8921
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      68.352
_cell_measurement_theta_min      2.755
_cell_volume                     4127.0(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      230.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13094
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.346
_diffrn_reflns_theta_min         2.755
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.820
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_correction_T_min  0.5734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1122 before and 0.0499 after correction. The Ratio of minimum to maximum transmission is 0.5891. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       cube
_exptl_crystal_F_000             1810
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.690
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         827
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1523P)^2^+18.8432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2203
_refine_ls_wR_factor_ref         0.2268
_reflns_Friedel_coverage         0.000
_reflns_number_gt                799
_reflns_number_total             827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b02192_si_005.cif
_cod_data_source_block           lc9001_0m_a
_cod_original_cell_volume        4127.0(5)
_cod_original_formula_sum        'C5 Cd0.12 Cl0.25 Dy0.25 F0.50 N0.50 O1.33'
_cod_database_code               4132188
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.314
_shelx_estimated_absorpt_t_min   0.314
_olex2_refinement_description
;
1. Restrained distances
 C2-C3
 1.31 with sigma of 0.02
 C3-C4
 1.45 with sigma of 0.02
 C4-N1
 1.38 with sigma of 0.02
 F1-C2 \\sim F1-C4
 with sigma of 0.02
2. Restrained planarity
 C2, C3, C4, N1, F1
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F1(0.25)
;
_olex2_submission_special_instructions 'No special instructions were received'