#------------------------------------------------------------------------------
#$Date: 2020-04-10 08:35:10 +0300 (Fri, 10 Apr 2020) $
#$Revision: 250652 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/20/2022073.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022073
loop_
_publ_author_name
'Jha, Kunal Kumar'
'Gruza, Barbara'
'Kumar, Prashant'
'Chodkiewicz, Michal Leszek'
'Dominiak, Paulina Maria'
_publ_section_title
;
 TAAM: a reliable and user friendly tool for hydrogen-atom location using
 routine X-ray diffraction data
;
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_paper_doi               10.1107/S2052520620002917
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C1.25 H3 O'
_chemical_formula_sum            'C1.25 H3 O'
_chemical_formula_weight         34.04
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_Int_Tables_number      82
_audit_creation_date             2019-09-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.08670(10)
_cell_length_b                   6.08670(10)
_cell_length_c                   8.4958(4)
_cell_measurement_temperature    15.0(10)
_cell_volume                     314.752(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      15.0(10)
_diffrn_measured_fraction_theta_full 0.9878
_diffrn_measured_fraction_theta_max 0.9878
_diffrn_measurement_device_type  'Rigaku R-axis Rapid diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2378
_diffrn_reflns_theta_full        26.4523
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    0.124
_exptl_crystal_density_diffrn    1.4364
_exptl_crystal_F_000             148.1134
_refine_diff_density_max         0.1635
_refine_diff_density_min         -0.0661
_refine_diff_density_rms         0.0218
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.1(4)
_refine_ls_d_res_high            0.7978
_refine_ls_d_res_low             4.9479
_refine_ls_goodness_of_fit_ref   1.5258
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     48
_refine_ls_number_reflns         325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.5258
_refine_ls_R_factor_all          0.0106
_refine_ls_R_factor_gt           0.0106
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0185P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0286
_refine_ls_wR_factor_ref         0.0286
_reflns_Friedel_coverage         1.000
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              7
_reflns_limit_k_min              -7
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_gt                325
_reflns_number_total             325
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            71_TAAM_ANIS_0.8.cif
_cod_data_source_block           71_TAAM_ANIS_0.8
_cod_original_cell_volume        314.75(2)
_cod_original_sg_symbol_Hall     ' I -4'
_cod_database_code               2022073
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 y,-x,-z
3 -y,x,-z
4 -x,-y,z
5 x+1/2,y+1/2,z+1/2
6 y+1/2,-x+1/2,-z+1/2
7 -y+1/2,x+1/2,-z+1/2
8 -x+1/2,-y+1/2,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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
O1 O -0.31964(5) -0.24565(5) 0.01872(4) 0.00773(13) Uani 1.000000 1 . . .
C1 C -0.16023(7) -0.12528(7) 0.10684(6) 0.00597(14) Uani 1.000000 1 . . .
C5 C 0.0 0.0 0.0 0.00444(19) Uani 1.000000 4 S T P
H1 H -0.2665(10) -0.3897(15) 0.0014(13) 0.0209(18) Uani 1.000000 1 . . .
H1a H -0.2459(13) -0.0119(15) 0.1792(12) 0.021(2) Uani 1.000000 1 . . .
H1b H -0.0662(16) -0.2347(16) 0.1847(10) 0.025(2) Uani 1.000000 1 . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C C 0.00347 0.00161
'Clementi & Roetti, C., At. Data Nucl. Data Tables 1974, 14, (177-478); Clementi & Raimondi, J. Chem. Phys., 1963, 38, (2686-2689)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H H 0.00000 0.00000
'Clementi & Roetti, C., At. Data Nucl. Data Tables 1974, 14, (177-478); Clementi & Raimondi, J. Chem. Phys., 1963, 38, (2686-2689)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N N 0.00653 0.00323
'Clementi & Roetti, C., At. Data Nucl. Data Tables 1974, 14, (177-478); Clementi & Raimondi, J. Chem. Phys., 1963, 38, (2686-2689)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O O 0.01158 0.00611
'Clementi & Roetti, C., At. Data Nucl. Data Tables 1974, 14, (177-478); Clementi & Raimondi, J. Chem. Phys., 1963, 38, (2686-2689)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
H1 O1 C1 108.9(5) . . ?
C5 C1 O1 112.12(3) 4 . ?
H1a C1 O1 107.7(4) . . ?
H1a C1 C5 109.4(4) . 4 ?
H1b C1 O1 111.0(5) . . ?
H1b C1 C5 109.0(5) . 4 ?
H1b C1 H1a 107.5(7) . . ?
C1 C5 C1 107.50(4) . 4 ?
C1 C5 C1 110.465(19) 3 . ?
C1 C5 C1 110.465(19) 3 4 ?
C1 C5 C1 110.465(19) 2 4 ?
C1 C5 C1 107.50(4) 3 2 ?
C1 C5 C1 110.465(19) 2 . ?
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
O1 C1 1.4278(6) . ?
O1 H1 0.946(10) . ?
C1 C5 1.5351(4) 4 ?
C1 H1a 1.061(10) . ?
C1 H1b 1.100(10) . ?
