Topological control in the hydrogen bond-directed self-assembly of ortho-, meta-, and para-phenylene-substituted dioxamic acid diethyl esters
Muñoz, M. Carmen; Blay, Gonzalo; Fernández, Isabel; Pedro, José R.; Carrasco, Rosa; Castellano, María; Ruiz-García, Rafael; Cano, Joan; CrystEngComm 12 (2010) 2473–; doi:10.1039/c001682a

data_7212571
_publ_section_title
;
 Topological control in the hydrogen bond-directed self-assembly of
 ortho-, meta-, and para-phenylene-substituted dioxamic acid diethyl
 esters
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2473
_journal_paper_doi               10.1039/c001682a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C14 H16 N2 O6'
_chemical_formula_weight         308.29
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.820(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.977(3)
_cell_length_b                   9.0177(14)
_cell_length_c                   12.592(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      12
_cell_volume                     1468.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.4911
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            957
_diffrn_reflns_theta_full        22.48
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.110
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.013(4)
_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   0.827
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1411P)^2^+4.4719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1812
_reflns_number_gt                802
_reflns_number_total             933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001682a.txt
_cod_data_source_block           compound
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        1468.2(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7212571