#------------------------------------------------------------------------------
#$Date: 2021-12-08 00:56:37 +0200 (Wed, 08 Dec 2021) $
#$Revision: 271251 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/93/7129352.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_7129352
loop_
_publ_author_name
'Zhao, Zihao'
'Li, Yuxuan'
'Chen, Xiaohong'
'Zhang, Yongming'
'Yuan, Wang Zhang'
_publ_section_title
;
 Robust and color-tunable afterglows from guanidine derivatives
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06616A
_journal_year                    2021
_chemical_formula_moiety         'C3 H7 N3 O2'
_chemical_formula_sum            'C3 H7 N3 O2'
_chemical_formula_weight         117.12
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-17 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.272(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9399(2)
_cell_length_b                   6.0035(3)
_cell_length_c                   17.1666(8)
_cell_measurement_reflns_used    4569
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      68.09
_cell_measurement_theta_min      5.17
_cell_volume                     507.69(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6316
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.082
_diffrn_reflns_theta_min         5.167
_exptl_absorpt_coefficient_mu    1.104
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       block
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.7530
_exptl_transmission_factor_min   0.6969
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0477
_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)+(0.0742P)²+0.1832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1387
_reflns_Friedel_coverage         0.000
_reflns_number_gt                855
_reflns_number_total             921
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06616a2.cif
_cod_data_source_block           a_a_CCDC1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129352
_shelx_shelxl_version_number     2018/3
_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   0.793
_shelx_estimated_absorpt_t_max   0.826
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
O1 O 0.1065(3) 0.4574(2) 0.67940(8) 0.0422(5) Uani 1 1 d . . . . .
H1 H 0.004823 0.352167 0.685910 0.063 Uiso 1 1 calc R U . . .
C1 C 0.6431(3) 0.9444(3) 0.63883(9) 0.0259(4) Uani 1 1 d . . . . .
N1 N 0.7827(3) 0.9490(3) 0.57650(9) 0.0360(5) Uani 1 1 d . . . . .
H1A H 0.902786 1.050810 0.571686 0.043 Uiso 1 1 calc R U . . .
H1B H 0.753999 0.850090 0.540589 0.043 Uiso 1 1 calc R U . . .
O2 O 0.1530(3) 0.2883(2) 0.56565(8) 0.0457(5) Uani 1 1 d . . . . .
C2 C 0.4077(4) 0.6107(3) 0.59047(10) 0.0301(5) Uani 1 1 d . . . . .
H2A H 0.577417 0.536273 0.582129 0.036 Uiso 1 1 calc R U . . .
H2AB H 0.340122 0.676756 0.541235 0.036 Uiso 1 1 calc R U . . .
N2 N 0.6904(4) 1.0983(3) 0.69350(10) 0.0383(5) Uani 1 1 d . . . . .
N3 N 0.4592(3) 0.7860(2) 0.64759(9) 0.0293(4) Uani 1 1 d . . . . .
H3 H 0.620(6) 1.080(4) 0.7281(15) 0.038(7) Uiso 1 1 d . . . . .
H2 H 0.378(5) 0.787(4) 0.6894(16) 0.046(7) Uiso 1 1 d . . . . .
C3 C 0.2040(4) 0.4388(3) 0.61479(10) 0.0292(5) Uani 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N1 C1 N2 119.06(16) . . ?
N1 C1 N3 120.67(15) . . ?
N2 C1 N3 120.26(16) . . ?
N3 C2 C3 113.18(14) . . ?
C1 N3 C2 121.98(15) . . ?
O1 C3 O2 126.42(16) . . ?
O1 C3 C2 119.39(15) . . ?
O2 C3 C2 114.20(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
O1 C3 1.247(2) . ?
C1 N1 1.316(2) . ?
C1 N2 1.325(2) . ?
C1 N3 1.331(2) . ?
O2 C3 1.249(2) . ?
C2 N3 1.448(2) . ?
C2 C3 1.521(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
N1 C1 N3 C2 1.1(3) . . . . ?
N2 C1 N3 C2 -177.94(18) . . . . ?
C3 C2 N3 C1 176.02(16) . . . . ?
N3 C2 C3 O1 -1.6(3) . . . . ?
N3 C2 C3 O2 178.76(17) . . . . ?
