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_7123818
_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_moiety         'C6 H4 O4 2-, 2(C4 H12 N +)'
_chemical_formula_sum            'C14 H28 N2 O4'
_chemical_formula_weight         288.38
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.88(1)
_cell_angle_beta                 100.86(1)
_cell_angle_gamma                104.38(1)
_cell_formula_units_Z            1
_cell_length_a                   5.5246(8)
_cell_length_b                   7.433(1)
_cell_length_c                   10.865(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.3
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      12.6
_cell_volume                     414.85(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR88
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2103
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        1.17
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1141
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.003Fo^2^ + 1.000\s^2^(Fo)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                1119
_reflns_number_total             1905
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            2.cif
_cod_data_source_block           '_Di-n-butyl_trans_trans-Muconate'
_cod_depositor_comments
;

2024-10-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        414.8(1)
_cod_original_formula_moiety     'C7 H14 N O2 '
_cod_original_formula_sum        'C7 H14 N O2 '
_cod_original_formula_units_Z    2
_cod_original_formula_weight     144.19
_cod_database_code               7123818