One-way EZ-Isomerization of Di(n-butylammonium) (Z,Z)-Muconate under Photoirradiation in the Crystalline State
Matsumoto, Akikazu; Miyata, Mikiji; Odani, Toru; Sada, Kazuki; Chemical Communications 19 (2001) 2004–2005; doi:10.1039/B106155K

data_7123817
_publ_section_title
;
 One-way EZ-Isomerization of Di(n-butylammonium) (Z,Z)-Muconate under
 Photoirradiation in the Crystalline State
;
_journal_name_full               'Chemical Communications'
_journal_page_first              2004
_journal_page_last               2005
_journal_paper_doi               10.1039/B106155K
_journal_volume                  19
_journal_year                    2001
_chemical_formula_sum            'C14 H28 N2 O4'
_chemical_formula_weight         288.39
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.510(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7715(4)
_cell_length_b                   20.005(1)
_cell_length_c                   14.749(1)
_cell_measurement_reflns_used    2421
_cell_measurement_temperature    200.2
_cell_measurement_theta_max      65.8
_cell_measurement_theta_min      3.0
_cell_volume                     1691.92(19)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR88
_diffrn_detector_area_resol_mean 0.010000
_diffrn_measured_fraction_theta_full 0.9272
_diffrn_measured_fraction_theta_max 0.9272
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10965
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.925
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2391
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.0028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05900(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                2306
_reflns_number_total             2864
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            1.cif
_cod_data_source_block           Di-n-butyl_cis_cis-Muconate
_cod_original_cell_volume        1691.9(2)
_cod_database_code               7123817