Methyl-α-<small>D</small>-galacturonic acid methyl ester
Lamba, Doriano; Fabrizi, Giancarlo; Matsuhiro, Betty; Acta Crystallographica Section C 50 (1994) 1494–1497; doi:10.1107/S0108270193014210

data_2010060
_publ_contact_author
;
     Dr. Doriano Lamba
     Istituto di Strutturistica Chimica
     `Giordano Giacomello', CNR
     Area della Ricerca di Roma
     P.O. Box 10
     I-00016 Monterotondo Stazione (Roma)
     Italy
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_publ_section_title
;
 Methyl-\a-<small>D</small>-galacturonic acid methyl ester
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1494
_journal_page_last               1497
_journal_paper_doi               10.1107/S0108270193014210
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C8 H14 O7,H2 O'
_chemical_formula_sum            'C8 H16 O8'
_chemical_formula_weight         240.21
_chemical_melting_point          150.5
_chemical_name_systematic
;
 methyl-\b-D-galacturonic acid methyl ester
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_audit_creation_method           PARSTCIF
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4960(10)
_cell_length_b                   7.9930(10)
_cell_length_c                   20.831(3)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    295
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      14.0
_cell_volume                     1081.6(3)
_computing_cell_refinement       'R3m/V software (Siemens, 1990)'
_computing_data_collection       'R3m/V software (Siemens, 1990)'
_computing_data_reduction        'SHELXTL-PLUS (Sheldrick, 1991)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1991)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXTL-PLUS (Sheldrick, 1991)'
_computing_structure_solution    'SHELXTL-PLUS (Sheldrick, 1991)'
_diffrn_ambient_temperature      298
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_monochromator  'equatorial mounted graphite'
_diffrn_radiation_source         'Siemens Mo tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2882
_diffrn_reflns_theta_max         35
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        8.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .1254
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       Prism
_exptl_crystal_F_000             512.0
_exptl_crystal_size_max          0.8
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_refine_ls_shift/esd_max         0.123
_refine_ls_shift/esd_mean        0.014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F~o~)+0.0017F~o~^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0610
_reflns_number_observed          2239
_reflns_number_total             2746
_reflns_observed_criterion       >4\s(F~o~)
_cod_data_source_file            na1060.cif
_cod_data_source_block           LAMBA
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F~o~)+0.0017F~o~^2^]'
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~o~)+0.0017F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1081.5(3)
_cod_database_code               2010060