Photoresponsive porous materials: the design and synthesis of photochromic diarylethene-based linkers and a metal-organic framework
Dinesh G. (Dan) Patel; Ian M. Walton; Jordan M. Cox; Cody J. Gleason; David R. Butzer; Jason B. Benedict; Chem.Commun. 50 (2014) 2653–; doi:10.1039/c3cc49666j

data_7111935
_publ_section_title
;
 Photoresponsive porous materials: the design and synthesis of
 photochromic diarylethene-based linkers and a metal-organic framework
;
_journal_name_full               Chem.Commun.
_journal_page_first              2653
_journal_paper_doi               10.1039/c3cc49666j
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         '0.13(C384 O104 Zn32)'
_chemical_formula_sum            'C48 H42 O13 Zn4'
_chemical_formula_weight         1088.30
_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_primary     direct
_audit_creation_date             2013-11-15
_audit_creation_method
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4707)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.250(19)
_cell_length_b                   34.250(19)
_cell_length_c                   34.250(19)
_cell_measurement_reflns_used    9168
_cell_measurement_temperature    90
_cell_measurement_theta_max      14.521
_cell_measurement_theta_min      2.378
_cell_volume                     40177(4)
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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      90.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.221
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1136
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.221
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46698
_diffrn_reflns_point_group_measured_fraction_full 0.221
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         14.723
_diffrn_reflns_theta_min         1.682
_diffrn_source                   'microfocus rotating anode'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_correction_T_min  0.5712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1095 before and 0.0922 after correction.
The Ratio of minimum to maximum transmission is 0.7679.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.360
_exptl_crystal_description       block
_exptl_crystal_F_000             4432
_exptl_crystal_recrystallization_method
'Crystallized out of hydrothermal synthesis reaction in dimethylformamide'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.0005(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.901
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.901
_refine_ls_R_factor_all          0.2123
_refine_ls_R_factor_gt           0.1937
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5153
_refine_ls_wR_factor_ref         0.5539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                364
_reflns_number_total             444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc49666j.txt
_cod_data_source_block           BMOF-1
_cod_original_cell_volume        40176(68)
_cod_database_code               7111935
_shelxl_version_number           2013-3
_olex2_refinement_description
;
1. Others
 Fixed Sof: C6(0.25)
;