#------------------------------------------------------------------------------
#$Date: 2020-04-10 08:38:35 +0300 (Fri, 10 Apr 2020) $
#$Revision: 250655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/20/2022076.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_2022076
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         'C7 H6 O3'
_chemical_formula_sum            'C7 H6 O3'
_chemical_formula_weight         138.12
_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
_cell_angle_beta                 92.621(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8818(2)
_cell_length_b                   11.2009(5)
_cell_length_c                   11.2335(5)
_cell_measurement_temperature    90.0(2)
_cell_volume                     613.61(5)
_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      90.0(2)
_diffrn_measured_fraction_theta_full 0.9862
_diffrn_measured_fraction_theta_max 0.9862
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6440
_diffrn_reflns_theta_full        50.2958
_diffrn_reflns_theta_max         50.30
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.118
_exptl_crystal_density_diffrn    1.4950
_exptl_crystal_F_000             288.2053
_refine_diff_density_max         0.3949
_refine_diff_density_min         -0.2485
_refine_diff_density_rms         0.0674
_refine_ls_d_res_high            0.4619
_refine_ls_d_res_low             7.9276
_refine_ls_goodness_of_fit_ref   1.1250
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     145
_refine_ls_number_reflns         6440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1250
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0239
_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)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0601
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                5592
_reflns_number_total             6440
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            48_TAAM_ANIS_max.cif
_cod_data_source_block           48_TAAM_ANIS_max
_cod_database_code               2022076
_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 -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
O(1) O 0.84011(3) 0.139072(12) -0.052092(12) 0.01405(2) Uani 1.000000 .
H(1) H 0.9753(13) 0.0820(5) -0.0674(5) 0.0252(11) Uani 1.000000 .
O(3) O 0.39309(3) 0.067657(13) 0.249853(12) 0.01591(2) Uani 1.000000 .
H(3) H 0.5338(11) 0.0225(5) 0.2163(5) 0.0259(11) Uani 1.000000 .
O(2) O 0.76759(3) 0.014988(11) 0.098888(11) 0.01302(2) Uani 1.000000 .
C(1) C 0.50515(3) 0.192858(13) 0.082365(13) 0.01067(2) Uani 1.000000 .
C(3) C 0.15873(3) 0.249276(16) 0.220222(15) 0.01460(3) Uani 1.000000 .
H(3a H 0.0474(12) 0.2271(5) 0.2979(5) 0.0341(12) Uani 1.000000 .
C(6) C 0.45370(3) 0.299300(14) 0.019038(15) 0.01327(2) Uani 1.000000 .
H(6) H 0.5695(11) 0.3171(4) -0.0593(6) 0.0331(13) Uani 1.000000 .
C(2) C 0.35613(3) 0.167761(14) 0.184132(13) 0.01178(2) Uani 1.000000 .
C(5) C 0.25886(3) 0.379618(15) 0.055417(17) 0.01552(3) Uani 1.000000 .
H(5) H 0.2198(11) 0.4591(5) 0.0059(5) 0.0357(13) Uani 1.000000 .
C(4) C 0.11110(3) 0.354017(16) 0.156492(16) 0.01543(3) Uani 1.000000 .
H(4) H -0.0366(11) 0.4153(5) 0.1852(5) 0.0322(12) Uani 1.000000 .
C(7) C 0.71401(3) 0.109071(13) 0.043963(13) 0.01056(2) Uani 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
C(7) O(1) H(1) 109.7(3) . . ?
C(2) O(3) H(3) 107.9(3) . . ?
C(2) C(1) C(6) 119.495(13) . . ?
C(7) C(1) C(6) 120.341(13) . . ?
C(7) C(1) C(2) 120.160(13) . . ?
C(2) C(3) H(3a 117.6(3) . . ?
C(4) C(3) H(3a 122.3(3) . . ?
C(4) C(3) C(2) 120.180(15) . . ?
H(6) C(6) C(1) 118.6(2) . . ?
C(5) C(6) C(1) 120.749(15) . . ?
C(5) C(6) H(6) 120.6(2) . . ?
C(1) C(2) O(3) 123.198(13) . . ?
C(3) C(2) O(3) 117.358(14) . . ?
C(3) C(2) C(1) 119.444(14) . . ?
H(5) C(5) C(6) 120.0(3) . . ?
C(4) C(5) C(6) 119.465(15) . . ?
C(4) C(5) H(5) 120.6(3) . . ?
C(5) C(4) C(3) 120.667(14) . . ?
H(4) C(4) C(3) 119.4(3) . . ?
H(4) C(4) C(5) 119.9(3) . . ?
O(2) C(7) O(1) 122.013(13) . . ?
C(1) C(7) O(1) 115.954(13) . . ?
C(1) C(7) O(2) 122.032(13) . . ?
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
O(1) H(1) 0.941(7) . ?
O(1) C(7) 1.31031(18) . ?
O(3) H(3) 0.945(6) . ?
O(3) C(2) 1.3500(2) . ?
O(2) C(7) 1.24292(18) . ?
C(1) C(6) 1.4051(2) . ?
C(1) C(2) 1.4111(2) . ?
C(1) C(7) 1.46516(19) . ?
C(3) H(3a 1.078(6) . ?
C(3) C(2) 1.4009(2) . ?
C(3) C(4) 1.3884(3) . ?
C(6) H(6) 1.086(6) . ?
C(6) C(5) 1.3844(2) . ?
C(5) H(5) 1.063(6) . ?
C(5) C(4) 1.4024(3) . ?
C(4) H(4) 1.056(5) . ?
