#------------------------------------------------------------------------------
#$Date: 2023-10-07 00:56:35 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286826 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/21/7132178.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7132178
loop_
_publ_author_name
'Mettler, Marie'
'Dewandre, Adrien'
'Tumanov, Nikolay'
'Wouters, Johan'
'Septavaux, Jean'
_publ_section_title
;
 Single crystal formation in core-shell capsules.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d3cc03727d
_journal_year                    2023
_chemical_formula_moiety         'C2 H5 N O2'
_chemical_formula_sum            'C2 H5 N O2'
_chemical_formula_weight         75.07
_chemical_name_common            'glycine, alpha polymorph'
_chemical_name_systematic        'aminoacetic acid, alpha polymorph'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 111.73(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1018(9)
_cell_length_b                   11.9664(16)
_cell_length_c                   5.4624(9)
_cell_measurement_reflns_used    1728
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.5510
_cell_measurement_theta_min      3.3850
_cell_volume                     309.78(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 5.1856
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur, Ruby, Gemini Ultra
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5261
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.733
_diffrn_reflns_theta_min         3.405
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       block
_exptl_crystal_F_000             160
_exptl_crystal_preparation
;
crystallized and measured in a plactic sphere
;
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0451
_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/[σ²(Fo²)+(0.0613P)²+0.0701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1311
_reflns_Friedel_coverage         0.000
_reflns_number_gt                806
_reflns_number_total             1058
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03727d2.cif
_cod_data_source_block           nt1023_alpha-glycine_auto
_cod_original_cell_volume        309.79(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7132178
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.989
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.8054(2) 0.59429(9) 0.73547(17) 0.0280(3) Uani 1 1 d . . . . .
O1 O 0.3525(2) 0.64167(10) 0.6071(2) 0.0319(3) Uani 1 1 d . . . . .
N1 N 0.8011(3) 0.59003(10) 0.2409(2) 0.0242(3) Uani 1 1 d . . . . .
C1 C 0.5754(3) 0.62497(10) 0.5667(2) 0.0199(3) Uani 1 1 d . . . . .
C2 C 0.5642(3) 0.64500(11) 0.2867(2) 0.0220(3) Uani 1 1 d . . . . .
H2A H 0.579(4) 0.7263(14) 0.260(3) 0.029(4) Uiso 1 1 d . . . . .
H1A H 0.799(5) 0.5123(17) 0.270(4) 0.044(5) Uiso 1 1 d . . . . .
H2B H 0.394(4) 0.6171(15) 0.161(4) 0.033(5) Uiso 1 1 d . . . . .
H1B H 0.979(5) 0.6172(16) 0.353(5) 0.042(5) Uiso 1 1 d . . . . .
H1C H 0.786(5) 0.6013(19) 0.050(5) 0.051(6) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 H1A 110.6(13) . . ?
C2 N1 H1B 112.7(12) . . ?
H1A N1 H1B 107.3(18) . . ?
C2 N1 H1C 110.8(14) . . ?
H1A N1 H1C 107.3(18) . . ?
H1B N1 H1C 107.9(18) . . ?
O2 C1 O1 125.67(12) . . ?
O2 C1 C2 117.48(11) . . ?
O1 C1 C2 116.85(12) . . ?
N1 C2 C1 111.74(10) . . ?
N1 C2 H2A 107.6(10) . . ?
C1 C2 H2A 108.8(10) . . ?
N1 C2 H2B 107.9(12) . . ?
C1 C2 H2B 110.8(12) . . ?
H2A C2 H2B 109.8(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C1 1.2492(16) . ?
O1 C1 1.2518(17) . ?
N1 C2 1.4767(18) . ?
N1 H1A 0.94(2) . ?
N1 H1B 0.95(3) . ?
N1 H1C 1.03(2) . ?
C1 C2 1.5281(17) . ?
C2 H2A 0.990(17) . ?
C2 H2B 0.95(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 N1 18.65(17) . . . . ?
O1 C1 C2 N1 -161.87(12) . . . . ?
