Capped-porphyrin precursors
Jene, Paul G.; Chan, David S.; Cooke, Bethany L.; Ibers, James A.; Acta Crystallographica Section C 55 (1999) 801–806; doi:10.1107/S0108270198018034

data_2008459
_publ_section_title
;
 Capped-porphyrin precursors
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              801
_journal_page_last               806
_journal_paper_doi               10.1107/S0108270198018034
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C16 H16 O5 S, 0.5H2 O1'
_chemical_formula_moiety         'C16 H16 O5 S, 0.5H2 O1'
_chemical_formula_sum            'C16 H17 O5.5 S'
_chemical_formula_weight         329.36
_chemical_name_systematic
;
2-[3-(Tosyloxy)-ethoxy]benzaldehyde hemihydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.4150(10)
_cell_length_b                   6.6930(10)
_cell_length_c                   31.692(2)
_cell_measurement_reflns_used    3194
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.91
_cell_volume                     3057.6(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXTL/PC (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15612
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  .98
_exptl_absorpt_correction_T_min  .95
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face-indexed (Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          .276
_exptl_crystal_size_mid          .144
_exptl_crystal_size_min          .082
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          0.070
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w = 1/[\s^2^(Fo^2^)+(0.04Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                1948
_reflns_number_total             2844
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1170.cif
_cod_data_source_block           III
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3057.5(4)
_cod_original_formula_sum        'C16 H17 O5.50 S'
_cod_database_code               2008459