#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:57:04 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1156 $
#$URL: svn://crystallography.net/testcod/cif/7/20/00/7200047.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_7200047
loop_
_publ_author_name
'Krasil'nikov, V. N.'
'Tyutyunnik, A. P.'
'Baklanova, I. V.'
'Enyashin, A. N.'
'Berger, I. F.'
'Zubkov, V. G.'
_publ_section_title
;
 Synthesis, crystal structure and optical properties of Me(OH)(HCOO)2 (Me
 = Al, Ga)
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              2741
_journal_page_last               2748
_journal_paper_doi               10.1039/C8CE00309B
_journal_volume                  20
_journal_year                    2018
_chemical_formula_analytical     'Ga (O H) (H C O O)2'
_chemical_formula_moiety         'C2 H3 Ga O5'
_chemical_formula_structural     'Ga (O H) (H C O O)2'
_chemical_formula_sum            'C2 H3 Ga O5'
_chemical_formula_weight         176.76
_chemical_name_common            'Gallium Hydroxide Diformates'
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_update_record
;
2017-05-02 deposited with the CCDC.
2018-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 105.7565(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.87463(10)
_cell_length_b                   10.32908(10)
_cell_length_c                   10.27870(9)
_cell_measurement_temperature    298(2)
_cell_volume                     906.811(16)
_computing_structure_solution
'GSAS (A.C. Larson and R.B. Von Dreele, 2004), EXPGUI (Toby, B.H., 2001)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'transmission diffractometer Stadi-P (STOE)'
_diffrn_radiation_polarisn_ratio 0.8
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_preparation       ', Luminescent'
_pd_block_id                     2017-02-14T16:17|0GAHCOO_phase1|Tyutyunnik||
_pd_phase_name                   Ga(OH)(HCOO)2
_pd_proc_ls_prof_R_factor        0.0186
_pd_proc_ls_prof_wR_expected     0.0134
_pd_proc_ls_prof_wR_factor       0.0246
_refine_ls_goodness_of_fit_all   1.61
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     154
_refine_ls_R_Fsqd_factor         0.0246
_publcif_datablock.id            {65de1918-19a2-41ac-b3e9-99066f70d6fe}
_cod_data_source_file            c8ce00309b5.cif
_cod_data_source_block           0GAHCOO_phase_1
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7200047
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ga Ga1 -0.0020(8) 0.2477(7) 0.2484(6) 1.0 Uiso 0.01597(32) 4
Ga Ga2 0.2454(7) -0.0063(7) 0.2501(5) 1.0 Uiso 0.0187(4) 4
O O1 0.4275(9) 0.0715(8) 0.1839(7) 1.0 Uiso 0.01587(27) 4
O O2 0.3760(17) -0.1470(13) 0.3323(12) 1.0 Uiso 0.01587(27) 4
O O3 0.0611(9) -0.0800(8) 0.2888(8) 1.0 Uiso 0.01587(27) 4
O O4 0.1318(17) 0.1436(13) 0.1737(12) 1.0 Uiso 0.01587(27) 4
O O5 0.1583(10) 0.2537(8) 0.4287(11) 1.0 Uiso 0.01587(27) 4
O O6 0.5839(12) -0.0967(6) 0.1747(9) 1.0 Uiso 0.01587(27) 4
O O7 0.3239(10) 0.0926(6) 0.4197(8) 1.0 Uiso 0.01587(27) 4
O O8 -0.0963(12) 0.0850(6) 0.3014(8) 1.0 Uiso 0.01587(27) 4
O O9 -0.1779(10) 0.2376(8) 0.0753(11) 1.0 Uiso 0.01587(27) 4
O O10 -0.3114(10) 0.4239(6) 0.0648(8) 1.0 Uiso 0.01587(27) 4
C C1 -0.0506(11) -0.0305(6) 0.3257(11) 1.0 Uiso 0.01587(27) 4
C C2 0.2775(11) 0.1848(8) 0.4798(8) 1.0 Uiso 0.01587(27) 4
C C3 0.2797(13) 0.3188(7) 0.9850(7) 1.0 Uiso 0.01587(27) 4
C C4 0.4416(10) 0.0230(6) 0.8164(12) 1.0 Uiso 0.01587(27) 4
H H1 0.6162(14) 0.4068(9) 0.6220(12) 1.0 Uiso 0.01587(27) 4
H H2 0.3568(15) 0.2174(11) 0.5769(9) 1.0 Uiso 0.01587(27) 4
H H3 0.3378(19) 0.3008(12) 0.0932(8) 1.0 Uiso 0.01587(27) 4
H H4 0.3497(11) 0.0906(9) 0.8287(14) 1.0 Uiso 0.01587(27) 4
H H5 0.1246(26) 0.3214(14) 0.5861(14) 1.0 Uiso 0.01587(27) 4
H H6 0.3788(21) 0.6428(14) 0.9160(12) 1.0 Uiso 0.01587(27) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
Ga 8.0
O 40.0
C 16.0
H 24.0
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ga1 O4 176.4(9) 101_455 . 1_555 N
O2 Ga1 O5 84.9(5) 101_455 . 1_555 N
O2 Ga1 O6 92.0(5) 101_455 . 101_455 N
O2 Ga1 O8 91.5(5) 101_455 . 1_555 N
O2 Ga1 O9 91.7(5) 101_455 . 1_555 N
O4 Ga1 O5 91.5(5) 1_555 . 1_555 N
O4 Ga1 O6 87.6(5) 1_555 . 101_455 N
O4 Ga1 O8 89.3(5) 1_555 . 1_555 N
O4 Ga1 O9 91.9(5) 1_555 . 1_555 N
O5 Ga1 O6 94.4(4) 1_555 . 101_455 N
O5 Ga1 O8 91.1(5) 1_555 . 1_555 N
O5 Ga1 O9 175.0(6) 1_555 . 1_555 N
O6 Ga1 O8 173.8(5) 101_455 . 1_555 N
O6 Ga1 O9 89.5(5) 101_455 . 1_555 N
O8 Ga1 O9 85.2(4) 1_555 . 1_555 N
O1 Ga2 O2 90.4(5) 1_555 . 1_555 N
O1 Ga2 O3 173.0(5) 1_555 . 1_555 N
O1 Ga2 O4 85.5(5) 1_555 . 1_555 N
O1 Ga2 O7 88.3(4) 1_555 . 1_555 N
O1 Ga2 O10 80.92(34) 1_555 . 101_545 N
O2 Ga2 O3 93.1(5) 1_555 . 1_555 N
O2 Ga2 O4 174.8(8) 1_555 . 1_555 N
O2 Ga2 O7 88.7(5) 1_555 . 1_555 N
O2 Ga2 O10 96.6(5) 1_555 . 101_545 N
O3 Ga2 O4 91.3(5) 1_555 . 1_555 N
O3 Ga2 O7 97.9(4) 1_555 . 1_555 N
O3 Ga2 O10 92.6(4) 1_555 . 101_545 N
O4 Ga2 O7 87.9(5) 1_555 . 1_555 N
O4 Ga2 O10 86.0(5) 1_555 . 101_545 N
O7 Ga2 O10 168.0(5) 1_555 . 101_545 N
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 O2 1.899(17) . 101_455 N
Ga1 O4 1.911(17) . 1_555 N
Ga1 O5 2.008(12) . 1_555 N
Ga1 O6 2.013(13) . 101_455 N
Ga1 O8 2.018(12) . 1_555 N
Ga1 O9 2.026(11) . 1_555 N
Ga2 O1 2.078(10) . 1_555 N
Ga2 O2 1.907(15) . 1_555 N
Ga2 O3 1.941(9) . 1_555 N
Ga2 O4 1.897(16) . 1_555 N
Ga2 O7 1.976(10) . 1_555 N
Ga2 O10 1.970(10) . 101_545 N
O1 Ga2 2.078(10) . 1_555 N
O1 C4 1.266(12) . 2_656 N
O2 Ga1 1.899(17) . 101_545 N
O2 Ga2 1.907(15) . 1_555 N
O2 H5 0.902(19) . 102_546 N
O3 Ga2 1.941(9) . 1_555 N
O3 C1 1.262(13) . 1_555 N
O4 Ga1 1.911(17) . 1_555 N
O4 Ga2 1.897(16) . 1_555 N
O4 H6 0.901(17) . 102_546 N
O5 Ga1 2.008(12) . 1_555 N
O5 C2 1.265(13) . 1_555 N
O6 Ga1 2.013(13) . 101_545 N
O6 C4 1.265(9) . 2_656 N
O7 Ga2 1.976(10) . 1_555 N
O7 C2 1.263(11) . 1_555 N
O8 Ga1 2.018(12) . 1_555 N
O8 C1 1.263(10) . 1_555 N
O9 Ga1 2.026(11) . 1_555 N
O9 C3 1.265(13) . 2_556 N
O10 Ga2 1.970(10) . 101_455 N
O10 C3 1.264(10) . 2_556 N
C1 O3 1.262(13) . 1_555 N
C1 O8 1.263(10) . 1_555 N
C1 H1 1.103(15) . 102_546 N
C2 O5 1.265(13) . 1_555 N
C2 O7 1.263(11) . 1_555 N
C2 H2 1.106(13) . 1_555 N
C3 O9 1.265(13) . 2_556 N
C3 O10 1.264(10) . 2_556 N
C3 H3 1.1067(19) . 1_556 N
C4 O1 1.266(12) . 2_656 N
C4 O6 1.265(9) . 2_656 N
C4 H4 1.107(13) . 1_555 N
H1 C1 1.103(15) . 102_556 N
H2 C2 1.106(13) . 1_555 N
H3 C3 1.1067(19) . 1_554 N
H4 C4 1.107(13) . 1_555 N
H5 O2 0.90(2) . 102_556 N
H6 O4 0.901(17) . 102_556 N
loop_
_pd_block_diffractogram_id
2017-02-14T16:17|0GAHCOO_H_01|Tyutyunnik|STADI-P
2017-02-14T16:17|0GAHCOO_H_02|Tyutyunnik|Neutron1
2017-02-14T16:17|0GAHCOO_H_04|Tyutyunnik|Neutron2
