A high throughput screening method for the nano-crystallization of salts of organic cations.
Nievergelt, Philipp P.; Babor, Martin; Čejka, Jan; Spingler, Bernhard; Chemical science 9 (2018) 3716–3722; doi:10.1039/c8sc00783g

data_1549059
_publ_section_title
;
 A high throughput screening method for the nano-crystallization of salts
 of organic cations.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              3716
_journal_page_last               3722
_journal_paper_doi               10.1039/c8sc00783g
_journal_volume                  9
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C8 H4 O12 Sb2, 2(C17 H19 N2 O), 2(H2 O)'
_chemical_formula_sum            'C42 H46 N4 O16 Sb2'
_chemical_formula_weight         1106.34
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2017-11-15 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 130.585(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.3684(7)
_cell_length_b                   8.41560(10)
_cell_length_c                   15.6852(4)
_cell_measurement_reflns_used    19256
_cell_measurement_temperature    160
_cell_measurement_theta_max      79
_cell_measurement_theta_min      4
_cell_volume                     2242.36(19)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      160
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22761
_diffrn_reflns_theta_full        77.394
_diffrn_reflns_theta_max         78.973
_diffrn_reflns_theta_min         3.711
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.200
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1111.995
_exptl_crystal_recrystallization_method 'Vapour diffusion'
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.011
_refine_diff_density_max         2.37
_refine_diff_density_min         -0.68
_refine_ls_abs_structure_details 'Flack (1983), 2095 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.010(9)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9417
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4676
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.0003471
_refine_ls_shift/su_mean         0.0000159
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.11P)^2^ + 5.88P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1194
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1194
_reflns_limit_h_max              21
_reflns_limit_h_min              -28
_reflns_limit_k_max              10
_reflns_limit_k_min              -9
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                4563
_reflns_number_total             4676
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.20
_oxford_diffrn_Wilson_scale      0.30
_oxford_refine_ls_r_factor_ref   0.0458
_oxford_refine_ls_scale          1.799(14)
_oxford_reflns_number_all        4676
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c8sc00783g2.cif
_cod_data_source_block           I_CCDC9
_cod_depositor_comments
'Adding full bibliography for 1549042--1549063.cif.'
_cod_original_cell_volume        2242.35(19)
_cod_original_sg_symbol_H-M      'C 1 2 1 '
_cod_database_code               1549059