Crystal-Lattice Controlled Photopolymerization of Di(benzylammonium) (Z,Z)-Muconates
Akikazu Matsumoto; Toru Odani; Masaaki Chikada; Kazuki Sada; Mikiji Miyata; Journal of the American Chemical Society 121 (1999) 11122–11129; doi:10.1021/ja992558g

data_4116618
_publ_section_title
;
 Crystal-Lattice Controlled Photopolymerization of Di(benzylammonium)
 (Z,Z)-Muconates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11122
_journal_page_last               11129
_journal_paper_doi               10.1021/ja992558g
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C10 H11 Cl N O2'
_chemical_formula_weight         212.66
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Wed Jun 30 22:05:03 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 95.055(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.033(2)
_cell_length_b                   4.9360(8)
_cell_length_c                   18.011(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     977.0(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296.2
_diffrn_detector_area_resol_mean 0.010000
_diffrn_measurement_device_type  'Rigaku RAXIS-IV'
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            1541
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       prism
_exptl_crystal_F_000             444.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0983
_refine_ls_shift/su_max          0.0580
_refine_ls_shift/su_mean         0.0040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + 0.04000(Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2727
_refine_ls_wR_factor_ref         0.2727
_reflns_number_gt                1301
_reflns_number_total             1541
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja992558g_2.cif
_cod_data_source_block           2_Cl
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C10 H11 Cl N O2 '
_cod_database_code               4116618