Charge-density analysis using multipolar atom and spherical charge models: 2-methyl-1,3-cyclopentanedione, a compound displaying a resonance-assisted hydrogen bond.
Nassour, Ayoub; Kubicki, Maciej; Wright, Jonathan; Borowiak, Teresa; Dutkiewicz, Grzegorz; Lecomte, Claude; Jelsch, Christian; Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials 70 (2014) 197–211; doi:10.1107/S2052520613031375

data_2310129
_publ_section_title
;
 Charge-density analysis using multipolar atom and spherical charge
 models: 2-methyl-1,3-cyclopentanedione, a compound displaying a
 resonance-assisted hydrogen bond.
;
_journal_coden_ASTM              ACSBDA
_journal_coeditor_code           PI5017
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science, Crystal
 Engineering and Materials
;
_journal_page_first              197
_journal_page_last               211
_journal_paper_doi               10.1107/S2052520613031375
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C6 H8 O2'
_chemical_formula_sum            'C6 H8 O2'
_chemical_formula_weight         112.128
_chemical_name_common            2-methyl-1,3-cyclopentanedione
_chemical_name_systematic        2-methyl-1,3-cyclopentanedione
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           MoPro12
_cell_angle_alpha                90.00
_cell_angle_beta                 93.69(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.402(3)
_cell_length_b                   6.470(2)
_cell_length_c                   6.321(2)
_cell_measurement_temperature    100
_cell_volume                     506.2(3)
_computing_molecular_graphics    MoproViewer
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Huber, ID11/ESRF'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.21784
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.00714
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            258713
_diffrn_reflns_theta_full        19.02
_diffrn_reflns_theta_max         19.29
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.001
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         7434
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.330
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w =1/[93.*\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0303
_refine_ls_wR_factor_ref         0.0307
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_cod_original_sg_symbol_Hall     -c_2y
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               2310129
_cod_database_fobs_code          2310129