Dimethyl 5-amino-2,4,6-triiodoisophthalate
Zou, Pei; Luo, Shi-Neng; Xie, Min-Hao; Liu, Ya-Ling; Wu, Jun; Acta Crystallographica Section E 66 (2010) o360–; doi:10.1107/S1600536810001005

data_2225092
_publ_section_title
;
 Dimethyl 5-amino-2,4,6-triiodoisophthalate
;
_journal_coeditor_code           PV2251
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o360
_journal_paper_doi               10.1107/S1600536810001005
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C10 H8 I3 N O4'
_chemical_formula_moiety         'C10 H8 I3 N O4'
_chemical_formula_sum            'C10 H8 I3 N O4'
_chemical_formula_weight         586.87
_chemical_name_systematic
;
Dimethyl 5-amino-2,4,6-triiodoisophthalate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.158(5)
_cell_angle_beta                 80.045(5)
_cell_angle_gamma                89.728(6)
_cell_formula_units_Z            4
_cell_length_a                   8.4423(17)
_cell_length_b                   10.3545(19)
_cell_length_c                   18.365(3)
_cell_measurement_reflns_used    4796
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.07
_cell_volume                     1527.1(5)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku SPIDER'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10344
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.145
_exptl_absorpt_correction_T_max  0.4954
_exptl_absorpt_correction_T_min  0.1925
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.103
_refine_diff_density_min         -1.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5251
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0226P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                4488
_reflns_number_total             5251
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2251.cif
_cod_data_source_block           I
_cod_original_cell_volume        1527.2(5)
_cod_database_code               2225092
_cod_database_fobs_code          2225092