4-Chloro-7-(iodoacetyl)amino-3-methoxyisocoumarin
Kerrigan, J. E.; Powers, J. C.; VanDerveer, D.; Acta Crystallographica Section C 52 (1996) 451–453; doi:10.1107/S0108270195010080

data_2004542
_publ_section_title
;
 4-Chloro-7-(iodoacetyl)amino-3-methoxyisocoumarin
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              451
_journal_page_last               453
_journal_paper_doi               10.1107/S0108270195010080
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C12 H9 Cl1 I1 N1 O4'
_chemical_formula_sum            'C12 H9 Cl I N O4'
_chemical_formula_weight         393.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 94.84(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.165(9)
_cell_length_b                   12.598(11)
_cell_length_c                   8.962(5)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.07
_cell_measurement_theta_min      6.25
_cell_volume                     1368.6(17)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2580
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        +-3.2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.52
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.56
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1398
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0003F]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1398
_reflns_number_total             2412
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            sz1024.cif
_cod_data_source_block           sz1024a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0003F]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0003F]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1369(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H9 Cl1 I1 N1 O4'
_cod_database_code               2004542