Growth, Crystal structure, Hirshfield surface, Dielectric and Mechanical properties of a new organic single crystal: Bis(glycine) squarate
Kumar, Binay; Tyagi, Nidhi; Sinha, Nidhi; Yadav, Harsh; RSC Adv.  (2016) –; doi:10.1039/C5RA18983G

data_7224409
_publ_section_title
;
 Growth, Crystal structure, Hirshfield surface, Dielectric and Mechanical
 properties of a new organic single crystal: Bis(glycine) squarate
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA18983G
_journal_year                    2016
_chemical_formula_moiety         '2(C2 H5 N O2), 1(C4 H2 O4)'
_chemical_formula_sum            'C8 H12 N2 O8'
_chemical_formula_weight         264.20
_chemical_name_common            'Bis-glycine squarate'
_chemical_name_systematic
;
Bis-glycine squarate
;
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2015-01-24
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4992)
;
_audit_update_record
;
2016-02-05 deposited with the CCDC.
2016-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.259(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.8050(16)
_cell_length_b                   8.3008(8)
_cell_length_c                   15.7976(13)
_cell_measurement_reflns_used    2994
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3750
_cell_measurement_theta_min      3.6230
_cell_volume                     2168.5(3)
_computing_cell_refinement       CrysAlisPro,Agilent-Technologies
_computing_data_collection       CrysAlisPro,Agilent-Technologies
_computing_data_reduction        CrysAlisPro,Agilent-Technologies
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    Olex2
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7068
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.483
_diffrn_reflns_theta_min         3.642
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisProAgilentTechnologies
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.027(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0941P)^2^+4.3161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1759
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2278
_reflns_number_total             2571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra18983g1.cif
_cod_data_source_block           tgsq-
_cod_original_cell_volume        2168.4(3)
_cod_database_code               7224409
_audit_block_doi                 10.5517/cc14bl35
_publcif_datablock.id            {657b96e8-b324-4d94-b17b-852116ce1f31}
_shelx_res_checksum              36062