Cyclic (1<i>R</i>,3<i>R</i>)-1,3-Dimethyltrimethylene [(5<i>R</i>)-2-Hydroxy-5-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-1-cyclohexen-1-yl]phosphonate, a Stable Enol
Capron, M. A.; An, J.; Swenson, D. C.; Wiemer, D. F.; Acta Crystallographica Section C 51 (1995) 479–482; doi:10.1107/S0108270194010164

data_2003242
_publ_section_title
;Cyclic (1<i>R</i>,3<i>R</i>)-1,3-Dimethyltrimethylene
 [(5<i>R</i>)-2-Hydroxy-5-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-1-cyclohexen-1-yl]phosphonate,
 a Stable Enol
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              479
_journal_page_last               482
_journal_paper_doi               10.1107/S0108270194010164
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C16 H27 O6 P1'
_chemical_formula_sum            'C16 H27 O6 P'
_chemical_formula_weight         346.36
_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'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.677(7)
_cell_length_b                   16.763(8)
_cell_length_c                   10.015(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     1792.5(17)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    MolEN
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4495
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <0.3
_diffrn_standards_interval_count
;
500 reflections (for orientation) and every 240 min
(for intensity)
;
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.17
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_description       'irregular platelet'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.187
_refine_ls_goodness_of_fit_obs   1.09
_refine_ls_number_parameters     212
_refine_ls_number_reflns         1274
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + (0.06F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          1274
_reflns_number_total             1804
_reflns_observed_criterion       I>2\s
_cod_data_source_file            bk1079.cif
_cod_data_source_block           capron2
_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 'calc w = 1/[\s^2^(F) +
(0.06F)^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) + (0.06F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1793(3)
_cod_original_formula_sum        'C16 H27 O6 P1'
_cod_database_code               2003242