#------------------------------------------------------------------------------
#$Date: 2020-04-10 08:39:05 +0300 (Fri, 10 Apr 2020) $
#$Revision: 250656 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/20/2022077.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_2022077
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_formula_moiety         'C H O2, H2 O'
_chemical_formula_sum            'C H3 O3'
_chemical_formula_weight         63.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_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                90.00
_cell_angle_beta                 103.883(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0893(2)
_cell_length_b                   3.4965(1)
_cell_length_c                   11.8311(4)
_cell_measurement_temperature    100(1)
_cell_volume                     244.540(14)
_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      100(1)
_diffrn_measured_fraction_theta_full 0.6170
_diffrn_measured_fraction_theta_max 0.6170
_diffrn_measurement_device_type  'APEX II CCD detector'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1998
_diffrn_reflns_theta_full        55.8335
_diffrn_reflns_theta_max         55.83
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    0.181
_exptl_crystal_density_diffrn    1.7119
_exptl_crystal_F_000             132.1419
_refine_diff_density_max         0.2689
_refine_diff_density_min         -0.2887
_refine_diff_density_rms         0.0474
_refine_ls_d_res_high            0.4295
_refine_ls_d_res_low             5.9114
_refine_ls_goodness_of_fit_ref   1.0558
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0558
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0169P)²+0.0053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0545
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                1998
_reflns_number_total             1998
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            56_TAAM_iso_max.cif
_cod_data_source_block           56_TAAM_iso_max
_cod_original_cell_volume        244.54(1)
_cod_database_code               2022077
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2.a Free rotating group:
 O3(H3a)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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_refinement_flags_posn
O1 O 0.43479(4) 0.44394(8) 0.349858(19) 0.01382(4) Uani 1.000000 .
O2 O 0.24249(4) 0.74214(8) 0.46363(2) 0.01361(4) Uani 1.000000 .
C1 C 0.40310(4) 0.55857(8) 0.44797(2) 0.01020(4) Uani 1.000000 .
O3 O 0.12999(4) 0.63057(8) 0.17844(2) 0.01344(4) Uani 1.000000 .
H3a H 0.0212(9) 0.4766(18) 0.1534(6) 0.02016(6) Uiso 1.000000 G
H3b H 0.1911(14) 0.692(2) 0.1153(8) 0.0233(18) Uiso 1.000000 .
H1 H 0.3078(17) 0.521(3) 0.2851(9) 0.029(2) Uiso 1.000000 .
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 110.9(5) . . ?
O2 C1 O1 126.89(3) . . ?
C1 C1 O1 112.71(3) 3_666 . ?
C1 C1 O2 120.40(3) 3_666 . ?
H3b O3 H3a 107.0 . . ?
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 1.2856(3) . ?
O1 H1 0.987(10) . ?
O2 C1 1.2205(4) . ?
C1 C1 1.5423(5) 3_666 ?
O3 H3a 0.8500 . ?
O3 H3b 0.936(9) . ?
