Structural investigation of <i>N</i>,<i>N</i>'-methylenebisacrylamide <i>via</i> X-ray diffraction assisted by crystal structure prediction
Graiff, Claudia; Pontiroli, Daniele; Bergamonti, Laura; Cavallari, Chiara; Lottici, Pier Paolo; Predieri, Giovanni; Journal of Applied Crystallography 48 (2015) 550–557; doi:10.1107/S1600576715004161

data_2300501
_publ_section_title
;
 Structural investigation of <i>N</i>,<i>N</i>'-methylenebisacrylamide
 <i>via</i> X-ray diffraction assisted by crystal structure prediction
;
_journal_coeditor_code           FS5100SUP1
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              550
_journal_page_last               557
_journal_paper_doi               10.1107/S1600576715004161
_journal_volume                  48
_journal_year                    2015
_chemical_formula_sum            'C7 H10 N2 O2'
_chemical_formula_weight         154.17
_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                 102.370(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.822(12)
_cell_length_b                   4.850(3)
_cell_length_c                   19.783(14)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     1670.3(19)
_computing_cell_refinement       'APEX2 (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       'OMEGA 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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8010
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5523
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'software bruker'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0738
_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^)+(0.0758P)^2^+6.8758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.2281
_reflns_number_gt                871
_reflns_number_total             1461
_reflns_threshold_expression     >2\s(I)
_publcif_datablock.id            {b7685c76-b195-4971-b0b1-70c5d8d67657}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            fs5100sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1670(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2300501
_cod_database_fobs_code          2300501