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_4132187
_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         '0.02(C336 H384 Cl38.94 Cu24 Hf24 N48 O128)'
_chemical_formula_sum            'C7 H8 Cl0.81 Cu0.5 Hf0.5 N O2.67'
_chemical_formula_weight         298.58
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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            48
_cell_length_a                   30.2590(5)
_cell_length_b                   30.2590(5)
_cell_length_c                   30.2590(5)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      56.046
_cell_measurement_theta_min      2.529
_cell_volume                     27705.4(8)
_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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      230.01
_diffrn_measured_fraction_theta_full 0.737
_diffrn_measured_fraction_theta_max 1.000
_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  0.0922
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.737
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16281
_diffrn_reflns_point_group_measured_fraction_full 0.737
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         56.042
_diffrn_reflns_theta_min         2.529
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.616
_exptl_absorpt_correction_T_max  0.7510
_exptl_absorpt_correction_T_min  0.3361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1770 before and 0.0884 after correction. The Ratio of minimum to maximum transmission is 0.4475. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.859
_exptl_crystal_description       plate
_exptl_crystal_F_000             6846
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.202
_refine_diff_density_min         -2.252
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         966
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0689
_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^)+(0.1570P)^2^+862.3910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2272
_refine_ls_wR_factor_ref         0.2333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                868
_reflns_number_total             966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b02192_si_004.cif
_cod_data_source_block           pfmb1_8_2_0m
_cod_original_cell_volume        27705.4(14)
_cod_original_formula_sum        'C7 H8 Cl0.81 Cu0.50 Hf0.50 N O2.67'
_cod_database_code               4132187
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.850
_shelx_estimated_absorpt_t_min   0.604
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. 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
3. 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
4. Others
 Fixed Sof: C5(0.25) H5B(0.5) H5C(0.5)
5.a Me refined with riding coordinates:
 C5(H5A,H5B,H5C)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'