1-Iodo-2-methoxy-7-naphthyl Acetate
Prince, P.; Fronczek, F. R.; Gandour, R. D.; Acta Crystallographica Section C 52 (1996) 944–947; doi:10.1107/S0108270195010432

data_2004712
_publ_section_title
;
 1-Iodo-2-methoxy-7-naphthyl Acetate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              944
_journal_page_last               947
_journal_paper_doi               10.1107/S0108270195010432
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C13 H11 I O3'
_chemical_formula_sum            'C13 H11 I O3'
_chemical_formula_weight         342.1
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.338(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7051(9)
_cell_length_b                   8.0610(8)
_cell_length_c                   20.419(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1266.1(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            4173
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  166.67
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.5
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_T_min  0.5670
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.10
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.493
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3382
_refine_ls_R_factor_obs          0.0417
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4Fo^2^Lp[S^2^(C + R^2^B) + (0.02Fo^2^)^2^]-1'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0485
_reflns_number_observed          3382
_reflns_number_total             3931
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1135.cif
_cod_data_source_block           cr1135a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4Fo^2^Lp[S^2^(C + R^2^B) +
(0.02Fo^2^)^2^]-1' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^Lp[S^2^(C + R^2^B) + (0.02Fo^2^)^2^]-1'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1266.1(4)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004712