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_4132186
_publ_section_title
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 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         '0.5(C144 Cu6 N24 O72 Zr12)'
_chemical_formula_sum            'C72 Cu3 N12 O36 Zr6'
_chemical_formula_weight         2346.78
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_primary     dual
_audit_creation_date             2017-03-12
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.7186(3)
_cell_length_b                   15.7186(3)
_cell_length_c                   29.2200(6)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      68.138
_cell_measurement_theta_min      3.025
_cell_volume                     7219.5(2)
_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      230.0
_diffrn_measured_fraction_theta_full 0.998
_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  0.0253
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            20158
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.220
_diffrn_reflns_theta_min         3.025
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.369
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1108 before and 0.0361 after correction.
The Ratio of minimum to maximum transmission is 0.7157.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'greenish colourless'
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_description       prism
_exptl_crystal_F_000             2262
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.682
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1431P)^2^+138.6023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2593
_refine_ls_wR_factor_ref         0.2618
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3141
_reflns_number_total             3376
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b02192_si_002.cif
_cod_data_source_block           pfm2_164_5_0m
_cod_original_cell_volume        7219.5(3)
_cod_database_code               4132186
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.845
_shelx_estimated_absorpt_t_min   0.622
_olex2_refinement_description
;
1. Others
 Fixed Sof: C7(0.5) C8(0.5) C9(0.5) C10(0.5) N2(0.5) C11(0.5) C12(0.5) O6(0.5)
2.a Fitted hexagon refined as free rotating group:
 C8(C9,C10,N2,C11,C12)
;
_olex2_submission_special_instructions 'No special instructions were received'