Cause of hydration/dehydration in condensed organic materials: synthesis of hydrophobic pores.
Febles, Martín; Pérez, Cirilo; Foces-Foces, Concepción; Rodríguez, Matías L; Pérez-Hernández, Natalia; Morales, Ezequiel Q.; Martín, Julio D; Organic letters 6 (2004) 877–880; doi:10.1021/ol036335d

data_1506899
_publ_section_title
;
 Cause of hydration/dehydration in condensed organic materials: synthesis
 of hydrophobic pores.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              877
_journal_page_last               880
_journal_paper_doi               10.1021/ol036335d
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety         'C15 H20 O5. &#x00BD; CH2 Cl2'
_chemical_formula_sum            'C15.5 H21 Cl O5'
_chemical_formula_weight         322.78
_chemical_name_systematic
;
 (+/-)-7,7-Dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid 
dichlorometane solvate 

;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.470(10)
_cell_angle_beta                 105.18(2)
_cell_angle_gamma                109.350(10)
_cell_formula_units_Z            4
_cell_length_a                   8.5460(10)
_cell_length_b                   12.5200(10)
_cell_length_c                   16.036(2)
_cell_measurement_temperature    170(2)
_cell_volume                     1524.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19198
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.9478
_exptl_absorpt_correction_T_min  0.9041
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       &#x0091;prism&#x0092;
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.044(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.576
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1460P)^2^+2.6704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.2035
_reflns_number_gt                4912
_reflns_number_total             6145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol036335dsi20031202_045109.cif
_cod_data_source_block           1e-CH2Cl2
_cod_original_cell_volume        1524.4(3)
_cod_original_sg_symbol_H-M      &#x0091;P-1&#x0092;
_cod_database_code               1506899