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_1559797
_publ_section_title
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 Accurate crystal structures and chemical properties from NoSpherA2.
;
_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         'C10 H10 F2 N4'
_chemical_formula_sum            'C10 H10 F2 N4'
_chemical_formula_weight         224.215
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-13
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.03.04 svn.rc2590c38 for OlexSys, GUI svn.r6014)
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_audit_update_record
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2020-09-28 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 90.637(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9196(1)
_cell_length_b                   14.5749(2)
_cell_length_c                   9.7248(1)
_cell_measurement_reflns_used    6303
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.96
_cell_measurement_theta_min      2.56
_cell_volume                     980.71(2)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker SMART CCD 6000'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13911
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 1.0000
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.1588
_refine_diff_density_min         -0.2130
_refine_diff_density_rms         0.0591
_refine_ls_d_res_high            0.6999
_refine_ls_d_res_low             8.0891
_refine_ls_goodness_of_fit_ref   1.0794
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     258
_refine_ls_number_reflns         2975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0794
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0177P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0483
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -9
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              -7
_reflns_number_gt                2456
_reflns_number_total             2975
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0sc05526c2.cif
_cod_data_source_block           thpp
_cod_depositor_comments
;Adding full bibliography for 1559792--1559798.cif.

 Adding full bibliography for 1559792--1559798.cif.
;
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               1559797
_olex2_refinement_description
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1. Others
 Sof(C00h)=Sof(H00k)=Sof(H00l)=Sof(C1)=Sof(H1b)=Sof(H1a)=1-FVAR(1)
 Sof(C00F)=Sof(H00g)=Sof(H00h)=Sof(C00G)=Sof(H00i)=Sof(H00j)=FVAR(1)
2.a Secondary CH2 refined with fixed occupancy and ADP/Uiso:
 C00h(H00k,H00l), C1(H1b,H1a)
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_olex2_submission_special_instructions 'No special instructions were received'