Microbial Transformation of a Dihydroxybiphenyl
Sondossi, M.; Lloyd, B. A.; Bariault, D.; Sylvestre, M.; Simard, M.; Acta Crystallographica Section C 51 (1995) 491–494; doi:10.1107/S0108270194008590

data_2003250
_publ_section_title
;
 Microbial Transformation of a Dihydroxybiphenyl
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              491
_journal_page_last               494
_journal_paper_doi               10.1107/S0108270194008590
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'recrystallization from ethyl acetate'
_chemical_formula_sum            'C12 H12 O4'
_chemical_formula_weight         220.23
_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
; Cromer & Mann (1968) for non-H atoms and from Stewart,
Davidson & Simpson (1965) for H atoms
;
_cell_angle_alpha                90
_cell_angle_beta                 99.27(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.929(3)
_cell_length_b                   6.725(3)
_cell_length_c                   10.778(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    235
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     495.7(4)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3726
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        <1.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.88
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'transparent and colourless'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       plate
_exptl_crystal_size_max          '0.35 {1\=10}'
_exptl_crystal_size_mid          '0.34 {110}'
_exptl_crystal_size_min          '0.016 {001}'
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       'secondary, 0.07(2)'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   2.84
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     146
_refine_ls_number_reflns         954
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.17
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0001(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          1769
_reflns_number_total             1885
_reflns_observed_criterion       I>1.96\s(I)
_cod_data_source_file            cd1064.cif
_cod_data_source_block           cd1064a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0001(F~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~) + 0.0001(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003250