The role of atropisomers on the photo-reactivity and fatigue of diarylethene-based metal‒organic frameworks
Walton, Ian M.; Cox, Jordan M.; Benson, Cassidy A.; Patel, Dinesh (Dan) G.; Chen, Yu-Sheng; Benedict, Jason B.; New J. Chem. 40 (2016) 101–; doi:10.1039/C5NJ01718A

data_7055112
_publ_section_title
;
 The role of atropisomers on the photo-reactivity and fatigue of
 diarylethene-based metal--organic frameworks
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              101
_journal_paper_doi               10.1039/C5NJ01718A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         '0.03(C336 H72 O104 Zn32)'
_chemical_formula_sum            'C12 H3 O3.25 Zn'
_chemical_formula_weight         264.51
_chemical_name_common            UBMOF-2
_chemical_name_systematic
;
 ? 
;
_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'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-04-23
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-06-24 deposited with the CCDC.
2015-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   34.001(3)
_cell_length_b                   34.001(3)
_cell_length_c                   34.001(3)
_cell_measurement_temperature    100
_cell_volume                     39307(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_monochromator  optics
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2267
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            86799
_diffrn_reflns_theta_full        17.63
_diffrn_reflns_theta_max         17.63
_diffrn_reflns_theta_min         1.99
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_process_details   multi-scan'
_exptl_crystal_density_diffrn    0.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0874
_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          0.2643
_refine_ls_wR_factor_ref         0.2732
_reflns_number_gt                534
_reflns_number_total             698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj01718a2.cif
_cod_data_source_block           UBMOF-2_0m
_cod_depositor_comments
'Adding full bibliography for 7055111--7055112.cif.'
_cod_original_cell_volume        39307(5)
_cod_database_code               7055112
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: C4(0.375) C3(0.375) H3(0.375) C6(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'