#------------------------------------------------------------------------------
#$Date: 2025-08-19 21:30:04 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301811 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/13/4001398.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_4001398
loop_
_publ_author_name
'Chizmeshya, A. V. G.'
'Ritter, C. J.'
'Groy, T. L.'
'Tice, J. B.'
'Kouvetakis, J.'
_publ_section_title
;
 Synthesis of Molecular Adducts of Beryllium, Boron, and Gallium Cyanides:
 Theoretical and Experimental Correlations between Solid-State and
 Molecular Analogues
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5890
_journal_paper_doi               10.1021/cm071275h
_journal_volume                  19
_journal_year                    2007
_chemical_formula_moiety         'C13 H10 Ga N5'
_chemical_formula_sum            'C13 H10 Ga N5'
_chemical_formula_weight         305.98
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.809(10)
_cell_angle_beta                 75.389(10)
_cell_angle_gamma                71.894(10)
_cell_formula_units_Z            2
_cell_length_a                   7.558(4)
_cell_length_b                   8.286(4)
_cell_length_c                   12.763(6)
_cell_measurement_reflns_used    2720
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.061
_cell_measurement_theta_min      2.622
_cell_volume                     727.4(6)
_computing_cell_refinement       'SAINT V6.28A'
_computing_data_collection       'SMART V5.625'
_computing_data_reduction        'SAINT V6.28A'
_computing_molecular_graphics    'Bruker SHELXTL Ver. 6.12 (2001)'
_computing_publication_material  'Bruker SHELXTL Ver. 6.12 (2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5869
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    1.884
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0447P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                2106
_reflns_number_total             2550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm071275h-file001.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        727.5(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001398
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga Ga 0.03439(5) 0.33302(4) 0.22784(3) 0.05277(16) Uani 1 1 d . . .
C1 C 0.1911(6) 0.1307(6) 0.3142(3) 0.0661(15) Uani 0.56(5) 1 d P A 1
N1 N 0.2755(7) 0.0229(6) 0.3598(4) 0.0902(15) Uani 0.56(5) 1 d P A 1
N1' N 0.1911(6) 0.1307(6) 0.3142(3) 0.0661(15) Uani 0.44(5) 1 d P A 2
C1' C 0.2755(7) 0.0229(6) 0.3598(4) 0.0902(15) Uani 0.44(5) 1 d P A 2
C2 C 0.1134(5) 0.5500(5) 0.1741(3) 0.0620(13) Uani 0.77(5) 1 d P A 3
N2 N 0.1541(6) 0.6682(5) 0.1497(3) 0.0854(14) Uani 0.77(5) 1 d P A 3
N2' N 0.1134(5) 0.5500(5) 0.1741(3) 0.0620(13) Uani 0.23(5) 1 d P A 4
C2' C 0.1541(6) 0.6682(5) 0.1497(3) 0.0854(14) Uani 0.23(5) 1 d P A 4
C3 C -0.2148(7) 0.3058(4) 0.2048(2) 0.0602(14) Uani 0.22(6) 1 d P A 5
N3 N -0.3424(9) 0.2952(5) 0.1933(3) 0.0807(15) Uani 0.22(6) 1 d P A 5
N3' N -0.2148(7) 0.3058(4) 0.2048(2) 0.0602(14) Uani 0.78(6) 1 d P A 6
C3' C -0.3424(9) 0.2952(5) 0.1933(3) 0.0807(15) Uani 0.78(6) 1 d P A 6
N5 N 0.1850(3) 0.2326(3) 0.0763(2) 0.0493(6) Uani 1 1 d . A .
C5 C 0.2914(5) 0.3112(4) -0.0057(3) 0.0601(8) Uani 1 1 d . . .
H5 H 0.3056 0.4154 0.0018 0.072 Uiso 1 1 calc R A .
C6 C 0.3811(5) 0.2430(5) -0.1012(3) 0.0684(10) Uani 1 1 d . A .
H6 H 0.4538 0.3012 -0.1571 0.082 Uiso 1 1 calc R . .
C7 C 0.3627(5) 0.0898(5) -0.1133(3) 0.0647(9) Uani 1 1 d . . .
H7 H 0.4216 0.0424 -0.1774 0.078 Uiso 1 1 calc R A .
C8 C 0.2567(5) 0.0084(4) -0.0299(3) 0.0611(9) Uani 1 1 d . A .
H8 H 0.2426 -0.0967 -0.0358 0.073 Uiso 1 1 calc R . .
C9 C 0.1702(4) 0.0821(4) 0.0635(3) 0.0559(8) Uani 1 1 d . . .
H9 H 0.0982 0.0245 0.1202 0.067 Uiso 1 1 calc R A .
N6 N -0.1286(4) 0.4396(3) 0.3802(2) 0.0563(7) Uani 1 1 d . A .
C5' C -0.2090(5) 0.6087(5) 0.3783(3) 0.0758(11) Uani 1 1 d . . .
H5' H -0.1919 0.6817 0.3126 0.091 Uiso 1 1 calc R A .
C6' C -0.3177(6) 0.6777(6) 0.4723(4) 0.0904(14) Uani 1 1 d . A .
H6' H -0.3743 0.7952 0.4690 0.108 Uiso 1 1 calc R . .
C7' C -0.3403(6) 0.5722(7) 0.5687(4) 0.0841(13) Uani 1 1 d . . .
H7' H -0.4082 0.6166 0.6327 0.101 Uiso 1 1 calc R A .
C8' C -0.2630(6) 0.4025(6) 0.5700(3) 0.0855(12) Uani 1 1 d . A .
H8' H -0.2795 0.3277 0.6349 0.103 Uiso 1 1 calc R . .
C9' C -0.1590(5) 0.3400(5) 0.4747(3) 0.0702(10) Uani 1 1 d . . .
H9' H -0.1078 0.2220 0.4769 0.084 Uiso 1 1 calc R A .
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'
Ga Ga 0.2307 1.6083 '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
C2 Ga C1 121.18(14)
C2 Ga C3 122.55(13)
C1 Ga C3 116.22(13)
C2 Ga N5 91.47(11)
C1 Ga N5 90.76(11)
C3 Ga N5 90.00(10)
C2 Ga N6 88.56(11)
C1 Ga N6 90.94(11)
C3 Ga N6 88.29(10)
N5 Ga N6 177.99(9)
N1 C1 Ga 179.6(4)
N2 C2 Ga 176.9(3)
N3 C3 Ga 178.6(3)
C9 N5 C5 117.3(3)
C9 N5 Ga 118.1(2)
C5 N5 Ga 124.6(2)
N5 C5 C6 122.2(3)
N5 C5 H5 118.9
C6 C5 H5 118.9
C7 C6 C5 119.7(3)
C7 C6 H6 120.2
C5 C6 H6 120.2
C8 C7 C6 118.5(3)
C8 C7 H7 120.8
C6 C7 H7 120.8
C7 C8 C9 119.5(3)
C7 C8 H8 120.2
C9 C8 H8 120.2
N5 C9 C8 122.9(3)
N5 C9 H9 118.6
C8 C9 H9 118.6
C9' N6 C5' 117.4(3)
C9' N6 Ga 121.9(2)
C5' N6 Ga 120.6(2)
N6 C5' C6' 121.6(4)
N6 C5' H5' 119.2
C6' C5' H5' 119.2
C7' C6' C5' 119.5(4)
C7' C6' H6' 120.3
C5' C6' H6' 120.3
C8' C7' C6' 118.8(4)
C8' C7' H7' 120.6
C6' C7' H7' 120.6
C7' C8' C9' 119.6(4)
C7' C8' H8' 120.2
C9' C8' H8' 120.2
N6 C9' C8' 123.1(4)
N6 C9' H9' 118.4
C8' C9' H9' 118.4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ga C2 2.000(5)
Ga C1 2.017(5)
Ga C3 2.063(6)
Ga N5 2.170(2)
Ga N6 2.218(3)
C1 N1 1.076(4)
C2 N2 1.077(4)
C3 N3 1.043(4)
N5 C9 1.333(4)
N5 C5 1.334(4)
C5 C6 1.378(4)
C5 H5 0.9300
C6 C7 1.363(5)
C6 H6 0.9300
C7 C8 1.354(5)
C7 H7 0.9300
C8 C9 1.374(4)
C8 H8 0.9300
C9 H9 0.9300
N6 C9' 1.321(4)
N6 C5' 1.340(4)
C5' C6' 1.394(5)
C5' H5' 0.9300
C6' C7' 1.356(6)
C6' H6' 0.9300
C7' C8' 1.343(6)
C7' H7' 0.9300
C8' C9' 1.378(5)
C8' H8' 0.9300
C9' H9' 0.9300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139089237
