#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:40:58 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272676 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/92/7709228.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_7709228
loop_
_publ_author_name
'Zhu, Jie'
'Samperisi, Laura'
'Kalaj, Mark'
'Chiong, Jerika A.'
'Bailey, Jake B.'
'Zhang, Zhiyin'
'Yu, Chung-Jui'
'Sikma, R. Eric'
'Zou, Xiaodong'
'Cohen, Seth M.'
'Huang, Zhehao'
'Tezcan, F. Akif'
_publ_section_title
;
 Metal-hydrogen-pi-bonded organic frameworks.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1927
_journal_page_last               1935
_journal_paper_doi               10.1039/d1dt04278e
_journal_volume                  51
_journal_year                    2022
_chemical_formula_sum            'C11 Fe0.17 Ga0.17 N2 O4'
_chemical_formula_weight         245.06
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-11-03 deposited with the CCDC.	2022-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   18.200(3)
_cell_length_b                   18.200(3)
_cell_length_c                   16.170(3)
_cell_measurement_reflns_used    4561
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      0.930
_cell_measurement_theta_min      0.046
_cell_volume                     4638.6(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'JEOL JEM-2100 LaB6 '
_diffrn_radiation_type           electrons
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.1942
_diffrn_reflns_av_unetI/netI     0.2048
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4561
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        0.710
_diffrn_reflns_theta_max         0.930
_diffrn_reflns_theta_min         0.046
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             508
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1540
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.3547
_refine_ls_R_factor_gt           0.2025
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4510
_refine_ls_wR_factor_ref         0.5265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                449
_reflns_number_total             1540
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04278e2.cif
_cod_data_source_block           Ga-HAF-2_FeCl3
_cod_depositor_comments
'Adding full bibliography for 7709227--7709228.cif.'
_cod_original_cell_volume        4638.6(16)
_cod_database_code               7709228
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, 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
Ga1 Ga 0.6667 0.3333 0.6311(4) 0.103(5) Uani 0.5 3 d S T P . .
Fe1 Fe 0.6667 0.3333 0.6311(4) 0.103(5) Uani 0.5 3 d S T P . .
C9 C 0.6042(16) 0.0079(14) 0.3382(8) 0.180(7) Uani 1 1 d D . . . .
O2 O 0.6469(12) 0.2317(14) 0.5585(9) 0.117(7) Uani 1 1 d . . . . .
C2 C 0.6349(14) 0.0944(11) 0.5568(8) 0.145(5) Uani 1 1 d D . . . .
C7 C 0.6030(14) 0.0096(11) 0.4316(8) 0.145(5) Uani 1 1 d D . . . .
C8 C 0.6239(14) 0.0863(11) 0.4706(7) 0.145(5) Uani 1 1 d D . . . .
C1 C 0.6548(14) 0.1771(15) 0.5938(10) 0.128(9) Uani 1 1 d . . . . .
C6 C 0.5758(14) -0.0637(10) 0.4792(7) 0.145(5) Uani 1 1 d D . . . .
C4 C 0.5819(14) -0.0559(11) 0.5665(7) 0.145(5) Uani 1 1 d D . . . .
C3 C 0.6066(15) 0.0209(11) 0.6053(8) 0.145(5) Uani 1 1 d D . . . .
C5 C 0.555(2) -0.131(3) 0.6186(12) 0.203(14) Uani 1 1 d . . . . .
N1 N 0.6946(19) 0.1937(19) 0.6660(16) 0.198(14) Uani 1 1 d . . . . .
N2 N 0.481(2) -0.2027(18) 0.5886(17) 0.172(11) Uani 1 1 d . . . . .
C10 C 0.5617(16) -0.0710(13) 0.2973(8) 0.180(7) Uani 1 1 d . . . . .
C11 C 0.6328(16) 0.0752(12) 0.2886(8) 0.180(7) Uani 1 1 d . . . . .
O1 O 0.7029(18) 0.268(3) 0.7011(11) 0.225(16) Uani 1 1 d . . . . .
O3 O 0.5755(17) -0.1270(17) 0.6900(11) 0.216(13) Uani 1 1 d . . . . .
O4 O 0.443(3) -0.274(3) 0.6304(12) 0.31(2) 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.0000 0.0000 '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
O1 Ga1 O1 90.5(12) . 2_655 ?
O1 Ga1 O1 90.5(12) . 3_665 ?
O1 Ga1 O1 90.5(12) 2_655 3_665 ?
O1 Ga1 O2 75.4(12) . . ?
O1 Ga1 O2 156.4(12) 2_655 . ?
O1 Ga1 O2 108.2(9) 3_665 . ?
O1 Ga1 O2 108.2(9) . 2_655 ?
O1 Ga1 O2 75.4(12) 2_655 2_655 ?
O1 Ga1 O2 156.4(12) 3_665 2_655 ?
O2 Ga1 O2 90.9(7) . 2_655 ?
O1 Ga1 O2 156.4(12) . 3_665 ?
O1 Ga1 O2 108.2(9) 2_655 3_665 ?
O1 Ga1 O2 75.4(12) 3_665 3_665 ?
O2 Ga1 O2 90.9(7) . 3_665 ?
O2 Ga1 O2 90.9(7) 2_655 3_665 ?
C11 C9 C10 114.7(14) . . ?
C11 C9 C7 125.8(18) . . ?
C10 C9 C7 118.9(16) . . ?
C1 O2 Ga1 115.3(12) . . ?
C8 C2 C3 119.2(14) . . ?
C8 C2 C1 117.1(15) . . ?
C3 C2 C1 121.8(14) . . ?
C6 C7 C8 119.6(13) . . ?
C6 C7 C9 122.1(15) . . ?
C8 C7 C9 118.2(14) . . ?
C7 C8 C2 120.4(14) . . ?
O2 C1 N1 120(2) . . ?
O2 C1 C2 124.8(16) . . ?
N1 C1 C2 114(2) . . ?
C7 C6 C4 118.6(13) . . ?
C3 C4 C6 121.4(14) . . ?
C3 C4 C5 117.7(16) . . ?
C6 C4 C5 120.6(18) . . ?
C4 C3 C2 119.1(13) . . ?
O3 C5 N2 120(3) . . ?
O3 C5 C4 124(4) . . ?
N2 C5 C4 113(2) . . ?
C1 N1 O1 111(3) . . ?
O4 N2 C5 122(3) . . ?
C11 C10 C9 120.7(17) 5 . ?
C9 C11 C10 124.2(18) . 5 ?
N1 O1 Ga1 116.1(17) . . ?
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
Ga1 O1 1.98(3) . ?
Ga1 O1 1.98(3) 2_655 ?
Ga1 O1 1.98(3) 3_665 ?
Ga1 O2 2.066(18) . ?
Ga1 O2 2.066(18) 2_655 ?
Ga1 O2 2.066(18) 3_665 ?
C9 C11 1.33(2) . ?
C9 C10 1.41(3) . ?
C9 C7 1.51(2) . ?
O2 C1 1.21(2) . ?
C2 C8 1.404(14) . ?
C2 C3 1.408(14) . ?
C2 C1 1.49(2) . ?
C7 C6 1.399(14) . ?
C7 C8 1.399(15) . ?
C1 N1 1.33(3) . ?
C6 C4 1.418(14) . ?
C4 C3 1.387(15) . ?
C4 C5 1.46(3) . ?
C5 O3 1.20(2) . ?
C5 N2 1.42(3) . ?
N1 O1 1.40(4) . ?
N2 O4 1.32(4) . ?
C10 C11 1.392(18) 5 ?
C11 C10 1.392(18) 5 ?
