Using structural mimics for accessing and exploring structural landscapes of poorly soluble molecular solids
Perera, Manomi D.; Sinha, Abhijeet S.; Aakeröy, Christer B.; Acta Crystallographica Section B 74 (2018) 42–48; doi:10.1107/S2052520617017371

data_2108214
_publ_section_title
;
 Using structural mimics for accessing and exploring structural landscapes
 of poorly soluble molecular solids
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              42
_journal_page_last               48
_journal_paper_doi               10.1107/S2052520617017371
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety         '2(C18 H15 N3 O2), C12 H22 O4'
_chemical_formula_sum            'C48 H52 N6 O8'
_chemical_formula_weight         840.96
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.547(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5496(16)
_cell_length_b                   16.434(4)
_cell_length_c                   17.094(4)
_cell_measurement_reflns_used    4114
_cell_measurement_temperature    130.(2)
_cell_measurement_theta_max      22.09
_cell_measurement_theta_min      2.39
_cell_volume                     2116.8(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      130.(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36479
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.233
_refine_ls_extinction_coef       0.0082(14)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3787
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0776P)^2^+0.6292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                2480
_reflns_number_total             3787
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao5034sup1.cif
_cod_data_source_block           MP1614
_cod_depositor_comments
;

2019-10-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C18 H15 N3 O2, 0.5(C12 H22 O4)'
_cod_original_formula_sum        'C24 H26 N3 O4'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     420.48
_cod_database_code               2108214
_cod_database_fobs_code          2108214
_shelx_res_checksum              38797
_shelx_hkl_checksum              46006