Sodium mycophenolate
Rihs, Grety; Papageorgiou, Christos; Pfeffer, Sabine; Acta Crystallographica Section C 56 (2000) 432–433; doi:10.1107/S0108270100000524

data_2010828
_publ_section_title
;
 Sodium mycophenolate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              432
_journal_page_last               433
_journal_paper_doi               10.1107/S0108270100000524
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         '[Na C17 H19 O6]'
_chemical_formula_structural     '[Na C17 H19 O6]'
_chemical_formula_sum            'C17 H19 Na O6'
_chemical_formula_weight         342.31
_chemical_melting_point          463
_chemical_name_systematic
;
sodium
6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxoisobenzofuran-5-yl)-
4-methylhex-4-enoate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 92.140(10)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   16.544(4)
_cell_length_b                   4.4770(10)
_cell_length_c                   21.993(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      15
_cell_volume                     1627.8(6)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and SCHAKAL97 (Keller, 1997)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .058
_diffrn_reflns_av_sigmaI/netI    .042
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3432
_diffrn_reflns_theta_max         74.22
_diffrn_reflns_theta_min         4.02
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          .41
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .313
_refine_diff_density_min         -.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .857
_refine_ls_goodness_of_fit_ref   .918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .888
_refine_ls_restrained_S_obs      .918
_refine_ls_R_factor_all          .085
_refine_ls_R_factor_gt           .048
_refine_ls_shift/esd_mean        .001
_refine_ls_shift/su_max          -.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .152
_refine_ls_wR_factor_ref         .121
_reflns_number_gt                2058
_reflns_number_total             3334
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln1094.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010828
_cod_database_fobs_code          2010828