Synthesis, crystal growth, structural and physico-chemical properties of an Organic single crystal (C11H16N2O4) for fast scintillation and NLO applications
D, Joseph Daniel; P., Karuppasamy; Phan, Vuong Quoc; Kim, Hongjoo; CrystEngComm  (2022) –; doi:10.1039/D1CE01674A

data_7244571
_publ_section_title
;
 Synthesis, crystal growth, structural and physico-chemical properties of
 an Organic single crystal (C11H16N2O4) for fast scintillation and NLO
 applications
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01674A
_journal_year                    2022
_chemical_formula_moiety         'C5 H7 O4, C6 H9 N2'
_chemical_formula_sum            'C11 H16 N2 O4'
_chemical_formula_weight         240.26
_chemical_name_systematic
'2-amino 4-methylpyridinium Glutaric acid (C11 H16 N2 O4)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-10-31 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                102.25(5)
_cell_angle_beta                 91.01(6)
_cell_angle_gamma                94.03(3)
_cell_formula_units_Z            4
_cell_length_a                   5.509(6)
_cell_length_b                   9.973(10)
_cell_length_c                   22.60(3)
_cell_measurement_reflns_used    6312
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.46
_cell_volume                     1210(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'PHOTON III M14'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28078
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.685
_diffrn_reflns_theta_min         2.096
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0882P)^2^+1.0281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3639
_reflns_number_total             6150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01674a2.cif
_cod_data_source_block           Glutaricacid
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7244571
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              39386
_shelx_hkl_checksum              651