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_7241180
_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, 0.5(C7 H6 O4)'
_chemical_formula_sum            'C18.5 H17 N4 O3'
_chemical_formula_weight         343.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-06 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                95.619(2)
_cell_angle_beta                 92.881(2)
_cell_angle_gamma                99.035(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1010(3)
_cell_length_b                   9.4938(4)
_cell_length_c                   12.0005(5)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    120.04
_cell_measurement_theta_max      66.70
_cell_measurement_theta_min      5.70
_cell_volume                     793.37(6)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.097
_diffrn_measured_fraction_theta_max 0.105
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.097
_diffrn_reflns_Laue_measured_fraction_max 0.105
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2503
_diffrn_reflns_point_group_measured_fraction_full 0.097
_diffrn_reflns_point_group_measured_fraction_max 0.105
_diffrn_reflns_theta_full        66.821
_diffrn_reflns_theta_max         66.821
_diffrn_reflns_theta_min         4.744
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.752818
_exptl_absorpt_correction_T_min  0.616168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 39114 reflections, Rint = 0.0741
 (23184 with I > 3sig(I), Rint = 0.0608)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         2503
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0863
_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^)+(0.1045P)^2^+1.1123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1681
_reflns_number_total             2503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00948b2.cif
_cod_data_source_block           gts
_cod_original_formula_sum        'C18.50 H17 N4 O3'
_cod_database_code               7241180
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.40(14)
 0.60(14)
2. 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
3. Restrained distances
 O2A-C7A
 1.23 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C2A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 O1A, O2A, O3A, O4A, C1A, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
6. Others
 Fixed Sof: O1A(0.5) H1A(0.5) O2A(0.5) O3A(0.5) H3A(0.5) O4A(0.5) H4A(0.5)
 C1A(0.5) C2A(0.5) C3A(0.5) H3AA(0.5) C4A(0.5) H4AA(0.5) C5A(0.5) C6A(0.5)
 H6A(0.5) C7A(0.5)
7.a Riding coordinates:
 O1A(H1A), O3A(H3A), O4A(H4A)
7.b Ternary CH refined with riding coordinates:
 C13(H13)
7.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B)
7.d Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C3A(H3AA), C4A(H4AA),
 C6A(H6A)
7.e Fitted hexagon refined as free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A)
7.f Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_shelx_res_checksum              4165