#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:00:09 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257474 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/96/7239669.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_7239669
loop_
_publ_author_name
'Wu, Junbiao'
'Lou, Luqi'
'Sun, Huaying'
'Tao, Chunyao'
'Li, Teng'
'Wang, Zhuopeng'
'Zhang, Xia'
'Li, Jiyang'
_publ_section_title
;
 Photochromic inorganic--organic complex derived from low-cost deep
 eutectic solvents with tunable photocurrent responses and photocatalytic
 properties
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1078
_journal_page_last               1085
_journal_paper_doi               10.1039/C9CE01727E
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C14 H10 F Ga N2 O8'
_chemical_formula_weight         422.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-02 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.617(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.4449(10)
_cell_length_b                   10.4561(5)
_cell_length_c                   3.8127(2)
_cell_measurement_reflns_used    4958
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.868
_cell_measurement_theta_min      7.701
_cell_volume                     733.86(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            5805
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.456
_diffrn_reflns_theta_min         3.850
_exptl_absorpt_coefficient_mu    1.940
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_description       Block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         882
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0268
_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)+(0.0198P)²+2.0179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                880
_reflns_number_total             882
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01727e2.cif
_cod_data_source_block           d
_cod_depositor_comments
;Adding full bibliography for 7239669.cif.

 Adding full bibliography for 7239669.cif.
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7239669
_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'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ga1 Ga 0.5000 0.5000 0.0000 0.01637(15) Uani 1 4 d S T P
O2 O 0.30680(10) 0.6307(2) 0.1255(7) 0.0562(6) Uani 1 1 d . . .
O3 O 0.42304(9) 0.62491(16) -0.0016(5) 0.0368(4) Uani 1 1 d . . .
C2 C 0.36244(12) 0.5740(2) 0.0656(6) 0.0303(5) Uani 1 1 d . . .
C4 C 0.07610(15) 0.3879(3) 0.4224(11) 0.0617(10) Uani 1 1 d . . .
H4A H 0.0527 0.3100 0.4501 0.074 Uiso 1 1 calc R U .
C3 C 0.14818(16) 0.3904(3) 0.3426(11) 0.0653(11) Uani 1 1 d . . .
H3A H 0.1732 0.3142 0.3138 0.078 Uiso 1 1 calc R U .
N1 N 0.18121(15) 0.5000 0.3078(9) 0.0394(7) Uani 1 2 d S T P
C1 C 0.03911(15) 0.5000 0.4604(8) 0.0243(6) Uani 1 2 d S T P
F1 F 0.5000 0.5000 0.5000 0.0722(14) Uani 1 4 d S TU P
H1N H 0.2225 0.5000 0.2611 0.087 Uiso 1 2 d R U P
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'
Ga Ga 0.2307 1.6083 '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'
F F 0.0171 0.0103 '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
F1 Ga1 F1 180.0 1_554 .
F1 Ga1 O3 92.48(6) 1_554 .
F1 Ga1 O3 87.52(6) . .
F1 Ga1 O3 92.48(6) 1_554 6_565
F1 Ga1 O3 87.52(6) . 6_565
O3 Ga1 O3 85.25(10) . 6_565
F1 Ga1 O3 87.52(6) 1_554 2_655
F1 Ga1 O3 92.48(6) . 2_655
O3 Ga1 O3 94.75(10) . 2_655
O3 Ga1 O3 180.0 6_565 2_655
F1 Ga1 O3 87.52(6) 1_554 5_665
F1 Ga1 O3 92.48(6) . 5_665
O3 Ga1 O3 180.0 . 5_665
O3 Ga1 O3 94.75(10) 6_565 5_665
O3 Ga1 O3 85.25(10) 2_655 5_665
C2 O3 Ga1 111.71(15) . .
O2 C2 O3 126.3(2) . .
O2 C2 C2 119.10(15) . 6_565
O3 C2 C2 114.62(13) . 6_565
C1 C4 C3 120.0(3) . .
C1 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
N1 C3 C4 119.9(3) . .
N1 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C3 N1 C3 122.3(3) . 6_565
C3 N1 H1N 118.9 . .
C3 N1 H1N 118.9 6_565 .
C4 C1 C4 117.9(3) 6_565 .
C4 C1 C1 121.07(15) 6_565 5_566
C4 C1 C1 121.07(15) . 5_566
Ga1 F1 Ga1 180.0 1_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 F1 1.90635(10) 1_554
Ga1 F1 1.90635(10) .
Ga1 O3 1.9287(16) .
Ga1 O3 1.9288(16) 6_565
Ga1 O3 1.9288(16) 2_655
Ga1 O3 1.9288(16) 5_665
O2 C2 1.219(3) .
O3 C2 1.279(3) .
C2 C2 1.547(5) 6_565
C4 C1 1.369(3) .
C4 C3 1.383(4) .
C4 H4A 0.9300 .
C3 N1 1.309(4) .
C3 H3A 0.9300 .
N1 C3 1.309(4) 6_565
N1 H1N 0.7927 .
C1 C4 1.369(3) 6_565
C1 C1 1.492(6) 5_566
F1 Ga1 1.90635(10) 1_556
