Invitation to Submit: The Cambridge Structural Database - A wealth of knowledge gained from a million structures Optimization and comparison of statistical tools for the prediction of multicomponent forms of a molecule: the antiretroviral Nevirapine as a case study
Nunes Costa, Rogeria; Choquesillo-Lazarte, Duane; Cuffini, Silvia Lucia; Pidcock, Elna; Infantes, Lourdes; CrystEngComm  (2020) –; doi:10.1039/D0CE00948B

data_7241178
_publ_section_title
;
 Invitation to Submit: The Cambridge Structural Database - A wealth of
 knowledge gained from a million structures Optimization and comparison of
 statistical tools for the prediction of multicomponent forms of a
 molecule: the antiretroviral Nevirapine as a case study
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00948B
_journal_year                    2020
_chemical_formula_moiety         'C15 H14 N4 O, C7 H6 O2'
_chemical_formula_sum            'C22 H20 N4 O3'
_chemical_formula_weight         388.42
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-10-04
_audit_creation_method
;
Olex2 1.2
(compiled Feb 23 2017 12:17:46 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2020-06-24 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.977(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.934(2)
_cell_length_b                   8.360(2)
_cell_length_c                   23.571(6)
_cell_measurement_reflns_used    4106
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.33
_cell_measurement_theta_min      2.58
_cell_volume                     1954.9(8)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       'Bruker Apex3, 2019'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      299.8
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16929
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.069
_diffrn_reflns_theta_max         25.069
_diffrn_reflns_theta_min         2.585
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.745162
_exptl_absorpt_correction_T_min  0.577417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0116(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3441
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+1.0895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1396
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1957
_reflns_number_total             3441
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00948b2.cif
_cod_data_source_block           nvp_ba_a
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7241178
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1A) = Uanis(O1B)
Uanis(C1A) = Uanis(C1B)
Uanis(N1A) = Uanis(N1B)
Uanis(C12A) = Uanis(C12B)
3. Same fragment restrains
{O1A, N1A, C1A, C12A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O1B, N1B, C1B, C12B}
4. Others
 Sof(O1B)=Sof(N1B)=Sof(H1B)=Sof(C1B)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=
 Sof(H10)=1-FVAR(1)
 Sof(O1A)=Sof(N1A)=Sof(H1A)=Sof(C1A)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(H3)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C13(H13)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B)
5.c Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N1B(H1B), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
5.d Idealised Me refined as rotating group:
 C12A(H12A,H12B,H12C), C12B(H12D,H12E,H12F)
5.e Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_shelx_res_checksum              16082
_olex2_submission_special_instructions 'No special instructions were received'