Dimethyl 4-iodopyridine-2,6-dicarboxylate
Abhayawardhana, Anusha D.; Parvez, Masood; Sutherland, Todd C.; Acta Crystallographica Section E 63 (2007) o2963–o2965; doi:10.1107/S1600536807012809

data_2214007
_publ_section_title
;
 Dimethyl 4-iodopyridine-2,6-dicarboxylate
;
_journal_coeditor_code           YA2042
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2963
_journal_page_last               o2965
_journal_paper_doi               10.1107/S1600536807012809
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H8 I N O4'
_chemical_formula_moiety         'C9 H8 I N O4'
_chemical_formula_sum            'C9 H8 I N O4'
_chemical_formula_weight         321.07
_chemical_melting_point          173
_chemical_name_common            'dimethyl 4-iodopyridine-2,6-dicarboxylate'
_chemical_name_systematic        'dimethyl 4-iodopyridine-2,6-dicarboxylate'
_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                99.936(5)
_cell_angle_beta                 94.326(6)
_cell_angle_gamma                96.790(6)
_cell_formula_units_Z            4
_cell_length_a                   4.2120(12)
_cell_length_b                   13.359(2)
_cell_length_c                   19.236(2)
_cell_measurement_reflns_used    3723
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      1.56
_cell_volume                     1053.6(4)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2005)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.114
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5334
_diffrn_reflns_theta_full        25.3
_diffrn_reflns_theta_max         25.3
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.03
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.108
_refine_ls_R_factor_gt           0.050
_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^)+(0.0255P)^2^+0.5615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.076
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                2296
_reflns_number_total             3723
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2042.cif
_cod_data_source_block           I
_cod_database_code               2214007
_cod_database_fobs_code          2214007