Homochiral crystal generation via sequential dehydration and Viedma ripening
Sivakumar, Reajean; Askari, Mohammad S.; Woo, Simon; Madwar, Carolin; Ottenwaelder, Xavier; Bohle, D. Scott; Cuccia, Louis A.; CrystEngComm 18 (2016) 4277–; doi:10.1039/C6CE00119J

data_7224626
_publ_section_title
;
 Homochiral crystal generation via sequential dehydration and Viedma
 ripening
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4277
_journal_paper_doi               10.1039/C6CE00119J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C22 H20 N2 O2, 0.589(H2 O)'
_chemical_formula_sum            'C22 H21.18 N2 O2.59'
_chemical_formula_weight         354.99
_chemical_name_systematic
; 
 ? 
;
_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_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-03-03 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.6520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1639(9)
_cell_length_b                   21.320(2)
_cell_length_c                   10.0007(10)
_cell_measurement_reflns_used    9480
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.36
_cell_volume                     1840.1(3)
_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 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21466
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.640
_diffrn_reflns_theta_min         1.910
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/2 - Bruker AXS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.618
_exptl_crystal_size_mid          0.582
_exptl_crystal_size_min          0.252
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0314P)^2^+1.0969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3714
_reflns_number_total             4267
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00119j2.cif
_cod_data_source_block           mo_Reajean1b_0m
_cod_depositor_comments
'Adding full bibliography for 7224626--7224628.cif.'
_cod_database_code               7224626
_shelx_estimated_absorpt_t_min   0.950
_shelx_estimated_absorpt_t_max   0.979
_shelxl_version_number           2014-3
_shelx_res_checksum              61312