Accurate crystal structures and chemical properties from NoSpherA2.
Kleemiss, Florian; Dolomanov, Oleg V.; Bodensteiner, Michael; Peyerimhoff, Norbert; Midgley, Laura; Bourhis, Luc J.; Genoni, Alessandro; Malaspina, Lorraine A.; Jayatilaka, Dylan; Spencer, John L.; White, Fraser; Grundkötter-Stock, Bernhard; Steinhauer, Simon; Lentz, Dieter; Puschmann, Horst; Grabowsky, Simon; Chemical science 12 (2020) 1675–1692; doi:10.1039/d0sc05526c

data_1559795
_publ_section_title
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 Accurate crystal structures and chemical properties from NoSpherA2.
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_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1675
_journal_page_last               1692
_journal_paper_doi               10.1039/d0sc05526c
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C6 H6 O2, C0.286 O0.57'
_chemical_formula_sum            'C6.286 H6 O2.57'
_chemical_formula_weight         122.681
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_Int_Tables_number      148
_audit_creation_date             2020-06-19
_audit_creation_method
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Olex2 1.3-dev
(compiled 2020.04.27 svn.r7e0b91c7 for OlexSys, GUI svn.r6014)
;
_audit_update_record
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2020-09-28 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   16.2023(11)
_cell_length_b                   16.2023(11)
_cell_length_c                   5.6943(4)
_cell_measurement_reflns_used    7311
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.99
_cell_measurement_theta_min      2.51
_cell_volume                     1294.57(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9527
_diffrn_measured_fraction_theta_max 0.9408
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.9527
_diffrn_reflns_Laue_measured_fraction_max 0.9408
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8426
_diffrn_reflns_point_group_measured_fraction_full 0.9527
_diffrn_reflns_point_group_measured_fraction_max 0.9408
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         37.99
_diffrn_reflns_theta_min         3.86
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_correction_T_min  0.7063
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       block
_exptl_crystal_F_000             578.780
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.2272
_refine_diff_density_min         -0.2533
_refine_diff_density_rms         0.0239
_refine_ls_d_res_high            0.5774
_refine_ls_d_res_low             5.2764
_refine_ls_goodness_of_fit_ref   1.1216
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1216
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0145
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0118P)^2^+0.0845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0332
_refine_ls_wR_factor_ref         0.0338
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              23
_reflns_limit_h_min              0
_reflns_limit_k_max              24
_reflns_limit_k_min              1
_reflns_limit_l_max              9
_reflns_limit_l_min              -9
_reflns_number_gt                1375
_reflns_number_total             1477
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0sc05526c2.cif
_cod_data_source_block           Pau100m71
_cod_depositor_comments
;Adding full bibliography for 1559792--1559798.cif.

 Adding full bibliography for 1559792--1559798.cif.
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1559795
_olex2_refinement_description
;
1. Others
 Sof(C4)=Sof(O2)=FVAR(1)
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_olex2_submission_special_instructions 'No special instructions were received'