#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:57:04 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1156 $
#$URL: svn://crystallography.net/testcod/cif/7/20/00/7200046.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_7200046
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     'Al (O H) (H C O O)2'
_chemical_formula_moiety         'C2 H3 Al O5'
_chemical_formula_structural     'Al (O H) (H C O O)2'
_chemical_formula_sum            'C2 H3 Al O5'
_chemical_formula_weight         134.02
_chemical_name_common            'Aluminum 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                 106.2228(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.86295(17)
_cell_length_b                   9.98901(18)
_cell_length_c                   10.24108(13)
_cell_measurement_temperature    298(2)
_cell_volume                     870.56(3)
_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    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_preparation       ', Luminescent'
_pd_block_id
2017-02-14T11:51|AL(OH)(HCOO)2_phase1|Tyutyunnik||
_pd_phase_name
'from C:/GSAS/MyWork/Krasil/Al(OH)(HCOO)2/Al(OH)(HCOO)2.cel'
_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           ALOHHCOO2_phase_1
_cod_original_cell_volume        870.563(27)
_cod_database_code               7200046
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
Al AL1 -0.0018(11) 0.2194(8) 0.2490(8) 1.0 Uiso 0.0167(6) 4
Al Al2 0.2502(10) -0.0331(10) 0.2478(7) 1.0 Uiso 0.0248(7) 4
O O1 0.4193(12) 0.0380(8) 0.1935(8) 1.0 Uiso 0.01840(32) 4
O O2 0.3623(12) -0.1792(11) 0.3211(7) 1.0 Uiso 0.01840(32) 4
O O3 0.0647(10) -0.1193(8) 0.2952(8) 1.0 Uiso 0.01840(32) 4
O O4 0.1225(12) 0.1120(12) 0.1696(7) 1.0 Uiso 0.01840(32) 4
O O5 0.1647(10) 0.2344(6) 0.4227(11) 1.0 Uiso 0.01840(32) 4
O O6 0.5933(10) -0.1251(6) 0.2064(6) 1.0 Uiso 0.01840(32) 4
O O7 0.3105(10) 0.0511(8) 0.4259(9) 1.0 Uiso 0.01840(32) 4
O O8 -0.0783(11) 0.0570(6) 0.3198(7) 1.0 Uiso 0.01840(32) 4
O O9 -0.1499(10) 0.2256(6) 0.0754(11) 1.0 Uiso 0.01840(32) 4
O O10 -0.3267(9) 0.3818(8) 0.0809(9) 1.0 Uiso 0.01840(32) 4
C C1 -0.0460(12) -0.0662(6) 0.3322(8) 1.0 Uiso 0.01840(32) 4
C C2 0.2826(11) 0.1614(8) 0.4746(8) 1.0 Uiso 0.01840(32) 4
C C3 0.2693(11) 0.2951(8) 0.9808(9) 1.0 Uiso 0.01840(32) 4
C C4 0.4419(12) -0.0029(6) 0.7912(9) 1.0 Uiso 0.01840(32) 4
H H1 0.6131(34) 0.3702(12) 0.616(4) 1.0 Uiso 0.01840(32) 4
H H2 0.3643(31) 0.1944(24) 0.5718(26) 1.0 Uiso 0.01840(32) 4
H H3 0.3346(32) 0.2706(31) 0.0865(14) 1.0 Uiso 0.01840(32) 4
H H4 0.3515(14) 0.0720(8) 0.794(4) 1.0 Uiso 0.01840(32) 4
H H5 0.158(4) 0.2823(27) 0.6059(29) 1.0 Uiso 0.01840(32) 4
H H6 0.3964(17) 0.6202(13) 0.9211(9) 1.0 Uiso 0.01840(32) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
Al 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 AL1 O4 176.2(8) 101_455 . 1_555 N
O2 AL1 O5 90.3(5) 101_455 . 1_555 N
O2 AL1 O6 91.4(4) 101_455 . 101_455 N
O2 AL1 O8 88.5(5) 101_455 . 1_555 N
O2 AL1 O9 89.9(6) 101_455 . 1_555 N
O4 AL1 O5 93.0(6) 1_555 . 1_555 N
O4 AL1 O6 91.0(5) 1_555 . 101_455 N
O4 AL1 O8 89.6(5) 1_555 . 1_555 N
O4 AL1 O9 87.1(5) 1_555 . 1_555 N
O5 AL1 O6 82.8(5) 1_555 . 101_455 N
O5 AL1 O8 88.7(5) 1_555 . 1_555 N
O5 AL1 O9 172.4(6) 1_555 . 1_555 N
O6 AL1 O8 171.6(7) 101_455 . 1_555 N
O6 AL1 O9 89.6(5) 101_455 . 1_555 N
O8 AL1 O9 98.8(5) 1_555 . 1_555 N
O1 Al2 O2 92.1(6) 1_555 . 1_555 N
O1 Al2 O3 175.9(6) 1_555 . 1_555 N
O1 Al2 O4 91.0(5) 1_555 . 1_555 N
O1 Al2 O7 94.7(5) 1_555 . 1_555 N
O1 Al2 O10 91.1(5) 1_555 . 101_545 N
O2 Al2 O3 86.9(5) 1_555 . 1_555 N
O2 Al2 O4 176.4(7) 1_555 . 1_555 N
O2 Al2 O7 89.1(4) 1_555 . 1_555 N
O2 Al2 O10 91.7(6) 1_555 . 101_545 N
O3 Al2 O4 89.9(6) 1_555 . 1_555 N
O3 Al2 O7 89.3(5) 1_555 . 1_555 N
O3 Al2 O10 85.0(5) 1_555 . 101_545 N
O4 Al2 O7 92.4(6) 1_555 . 1_555 N
O4 Al2 O10 86.5(4) 1_555 . 101_545 N
O7 Al2 O10 174.2(7) 1_555 . 101_545 N
Al2 O1 C4 132.2(6) 1_555 . 2_656 N
AL1 O2 Al2 127.7(6) 101_545 . 1_555 N
AL1 O2 H5 113.2(11) 101_545 . 102_546 N
Al2 O2 H5 118.4(11) 1_555 . 102_546 N
Al2 O3 C1 129.9(5) 1_555 . 1_555 N
AL1 O4 Al2 127.9(6) 1_555 . 1_555 N
AL1 O4 H6 115.6(11) 1_555 . 102_546 N
Al2 O4 H6 115.3(11) 1_555 . 102_546 N
AL1 O5 C2 131.1(6) 1_555 . 1_555 N
AL1 O6 C4 131.8(5) 101_545 . 2_656 N
Al2 O7 C2 135.7(6) 1_555 . 1_555 N
AL1 O8 C1 138.3(6) 1_555 . 1_555 N
AL1 O9 C3 136.0(7) 1_555 . 2_556 N
Al2 O10 C3 132.8(6) 101_455 . 2_556 N
O3 C1 O8 123.6(8) 1_555 . 1_555 N
O3 C1 H1 118.10(19) 1_555 . 102_546 N
O8 C1 H1 118.20(19) 1_555 . 102_546 N
O5 C2 O7 124.6(9) 1_555 . 1_555 N
O5 C2 H2 117.7(14) 1_555 . 1_555 N
O7 C2 H2 117.6(14) 1_555 . 1_555 N
O9 C3 O10 123.6(4) 2_556 . 2_556 N
O9 C3 H3 117.95(19) 2_556 . 1_556 N
O10 C3 H3 118.06(19) 2_556 . 1_556 N
O1 C4 O6 123.2(5) 2_656 . 2_656 N
O1 C4 H4 117.89(19) 2_656 . 1_555 N
O6 C4 H4 118.01(19) 2_656 . 1_555 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
AL1 O2 1.876(12) . 101_455 N
AL1 O4 1.878(12) . 1_555 N
AL1 O5 1.975(13) . 1_555 N
AL1 O6 1.876(11) . 101_455 N
AL1 O8 1.973(11) . 1_555 N
AL1 O9 1.893(14) . 1_555 N
Al2 O1 1.877(11) . 1_555 N
Al2 O2 1.807(11) . 1_555 N
Al2 O3 2.032(11) . 1_555 N
Al2 O4 1.875(12) . 1_555 N
Al2 O7 1.943(13) . 1_555 N
Al2 O10 1.859(13) . 101_545 N
O1 Al2 1.877(11) . 1_555 N
O1 C4 1.264(15) . 2_656 N
O2 AL1 1.876(12) . 101_545 N
O2 Al2 1.807(11) . 1_555 N
O2 H5 0.90(3) . 102_546 N
O3 Al2 2.032(11) . 1_555 N
O3 C1 1.263(13) . 1_555 N
O4 AL1 1.878(12) . 1_555 N
O4 Al2 1.875(12) . 1_555 N
O4 H6 0.900(11) . 102_546 N
O5 AL1 1.975(13) . 1_555 N
O5 C2 1.263(13) . 1_555 N
O6 AL1 1.876(11) . 101_545 N
O6 C4 1.262(9) . 2_656 N
O7 Al2 1.943(13) . 1_555 N
O7 C2 1.262(12) . 1_555 N
O8 AL1 1.973(11) . 1_555 N
O8 C1 1.262(9) . 1_555 N
O9 AL1 1.893(14) . 1_555 N
O9 C3 1.262(13) . 2_556 N
O10 Al2 1.859(13) . 101_455 N
O10 C3 1.260(12) . 2_556 N
C1 O3 1.263(13) . 1_555 N
C1 O8 1.262(9) . 1_555 N
C1 H1 1.10(3) . 102_546 N
C2 O5 1.263(13) . 1_555 N
C2 O7 1.262(12) . 1_555 N
C2 H2 1.10(3) . 1_555 N
C3 O9 1.262(13) . 2_556 N
C3 O10 1.260(12) . 2_556 N
C3 H3 1.103(16) . 1_556 N
C4 O1 1.264(15) . 2_656 N
C4 O6 1.262(9) . 2_656 N
C4 H4 1.102(16) . 1_555 N
H1 C1 1.10(3) . 102_556 N
H2 C2 1.10(3) . 1_555 N
H3 C3 1.103(16) . 1_554 N
H4 C4 1.102(16) . 1_555 N
H5 O2 0.90(3) . 102_556 N
H6 O4 0.900(11) . 102_556 N
loop_
_pd_block_diffractogram_id
2017-02-14T11:51|AL(OH)(HCOO)2_H_02|Tyutyunnik|STADI-P
2017-02-14T11:51|AL(OH)(HCOO)2_H_04|Tyutyunnik|NEUTRON
