Cooperative induction in double H-bonding donor/acceptor compounds: Chains vs. ribbons
Prohens, Rafel; Portell, Anna; Puigjaner, Cristina; Barbas, Rafael; Alcobé, Xavier; Font-Bardia, Mercè; Tomàs, Salvador; CrystEngComm 14 (2012) 5745–; doi:10.1039/c2ce25576f

data_7208529
_publ_section_title
;
 Cooperative induction in double H-bonding donor/acceptor compounds:
 Chains vs. ribbons
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              5745
_journal_paper_doi               10.1039/c2ce25576f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C6 H8 N2 O2'
_chemical_formula_sum            'C6 H8 N2 O2'
_chemical_formula_weight         140.14
_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'
_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                 109.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.087(4)
_cell_length_b                   7.307(3)
_cell_length_c                   16.041(8)
_cell_measurement_reflns_used    179
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     670.5(6)
_computing_cell_refinement       'AUTOMAR (Claudio Klein, 2007)'
_computing_data_collection       'MARXDS (Claudio Klein, 2005)'
_computing_data_reduction        'MARSCALE (Claudio Klein, 2007)'
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.791
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4842
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.110
_refine_diff_density_rms         0.027
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1619
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+0.0599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                1500
_reflns_number_total             1619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25576f.txt
_cod_data_source_block           anom131a2
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7208529