Isomorphous template induced crystallisation: a robust method for the targeted crystallisation of computationally predicted metastable polymorphs
Vijay K. Srirambhatla; Rui Guo; Sarah L. Price; Alastair J. Florence; Chem.Commun. 52 (2016) 7384–; doi:

data_7119165
_publ_section_title
;
 Isomorphous template induced crystallisation: a robust method for the
 targeted crystallisation of computationally predicted metastable
 polymorphs
;
_journal_name_full               Chem.Commun.
_journal_page_first              7384
_journal_volume                  52
_journal_year                    2016
_chemical_absolute_configuration .
_chemical_formula_moiety         'C16 H15 N1 O1'
_chemical_formula_sum            'C16 H15 N O'
_chemical_formula_weight         237.30
_chemical_name_systematic        'Cyheptamiede Form-III'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2016-02-25 deposited with the CCDC.
2016-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.0171(5)
_cell_length_b                   11.0071(6)
_cell_length_c                   23.9483(13)
_cell_measurement_reflns_used    73
_cell_measurement_temperature    123
_cell_measurement_theta_max      70
_cell_measurement_theta_min      5
_cell_volume                     2376.9(2)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13538
_diffrn_reflns_theta_full        73.089
_diffrn_reflns_theta_max         74.581
_diffrn_reflns_theta_min         6.144
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1008
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8911
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1991
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.0002166
_refine_ls_shift/su_mean         0.0000272
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0556
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0445
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                2099
_reflns_number_total             2414
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.28
_oxford_diffrn_Wilson_scale      1.38
_oxford_refine_ls_r_factor_ref   0.0415
_oxford_refine_ls_scale          0.8555(16)
_oxford_reflns_number_all        2408
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c6cc01710j2.cif
_cod_data_source_block           1
_cod_original_cell_volume        2376.92(13)
_cod_original_formula_sum        'C16 H15 N1 O1'
_cod_database_code               7119165