HAR, TAAM and BODD refinements of model crystal structures using Cu~<i>K</i>α and Mo~<i>K</i>α X-ray diffraction data
Wanat, Monika; Malinska, Maura; Gutmann, Matthias J.; Cooper, Richard I.; Wozniak, Krzysztof; Acta Crystallographica Section B 77 (2021) –; doi:10.1107/S2052520620014936

data_2108761
_publ_section_title
;
 HAR, TAAM and BODD refinements of model crystal structures using
 Cu~<i>K</i>\a and Mo~<i>K</i>\a X-ray diffraction data
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620014936
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C10 H11 N O3'
_chemical_formula_moiety         'C10 H11 N O3'
_chemical_formula_sum            'C10 H11 N O3'
_chemical_formula_weight         193.20
_chemical_name_systematic
;
10-Oxa-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.150(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6809(6)
_cell_length_b                   10.8826(7)
_cell_length_c                   9.6214(8)
_cell_measurement_temperature    100(2)
_cell_volume                     908.94(11)
_computing_data_collection       'SXD2001 (Gutmann, 2005)'
_computing_data_reduction        'SXD2001 (Gutmann, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.129
_diffrn_measured_fraction_theta_max 0.129
_diffrn_measurement_device_type  SXD
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_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_full        84.69
_diffrn_reflns_theta_max         84.69
_diffrn_reflns_theta_min         8.25
_exptl_absorpt_coefficient_mu    '4.2305 + 0.0137 * lambda'
_exptl_absorpt_correction_T_max  0.5663
_exptl_absorpt_correction_T_min  0.5297
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SXD2001 Gaussian numerical integration'
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             208
_exptl_crystal_size_max          5.00
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_refine_diff_density_max         2.456
_refine_diff_density_min         -2.461
_refine_diff_density_rms         0.575
_refine_ls_extinction_coef       0.0179(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.563
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         7034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.563
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0953
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2200
_refine_ls_wR_factor_ref         0.2200
_reflns_number_gt                7034
_reflns_number_total             7034
_reflns_threshold_expression     >2sigma(I)
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'<span class="funder"><span class="fundref-name" data-id="501100004442">Narodowym Centrum Nauki</span><span class="fundref-subname" data-id=""></span> (<span class="fundref-grant-group"><span class="fundref-grant-type">Etiuda grant</span> No. <span class="fundref-grant-id">UMO-2019/32/T/ST4/00086</span></span>); </span><span class="funder"><span class="fundref-name" data-id="">PLGrid Infrastructure (Prometheus, ACC Cyfronet, View Publication Stats AGH) </span><span class="fundref-subname" data-id=""></span><span class="fundref-grant"></span>; </span><span class="funder"><span class="fundref-name" data-id="501100001870">Fundacja na rzecz Nauki Polskiej</span><span class="fundref-subname" data-id=""></span> (<span class="fundref-grant-group"><span class="fundref-grant-type">grant</span> No. <span class="fundref-grant-id">TEAM-TECH Core Facility for crystallographic and biophysical research to support the development of medicinal products</span></span>).</span>'