Conformational dimorphism of 2,2'-methylenebis(isoindoline-1,3-dione)
Chia, Tze Shyang; Kwong, Huey Chong; Sim, Ai Jia; Ng, Weng Zhun; Wong, Qin Ai; Chidan Kumar, C. S.; Quah, Ching Kheng; Arafath, Md. Azharul; Acta Crystallographica Section E 75 (2019) 49–52; doi:10.1107/S2056989018017425

data_2242789
_publ_section_title
;
 Conformational dimorphism of 2,2'-methylenebis(isoindoline-1,3-dione)
;
_journal_coeditor_code           JJ2205
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              49
_journal_page_last               52
_journal_paper_doi               10.1107/S2056989018017425
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C17 H10 N2 O4'
_chemical_formula_moiety         'C17 H10 N2 O4'
_chemical_formula_sum            'C17 H10 N2 O4'
_chemical_formula_weight         306.27
_chemical_name_systematic
;
2,2'-Methylenebis(isoindoline-1,3-dione)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 129.165(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.296(5)
_cell_length_b                   7.9996(15)
_cell_length_c                   16.987(4)
_cell_measurement_reflns_used    1601
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.40
_cell_volume                     2770.5(11)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
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APEX2 (Bruker, 2009)
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_computing_data_reduction
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SAINT (Bruker, 2009)
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_computing_molecular_graphics
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SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
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PLATON (Spek, 2009) and publCIF (Westrip, 2010)
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_computing_structure_refinement
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SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.998
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.7454
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;
(<i>SADABS</i>; Bruker, 2009)
;
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_refine_ls_number_reflns         2444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+0.5204P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_max   0.998
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