Supramolecular Recognition Patterns − A Cause for Preferred Isomers in Phosphanylated 2-Amino-Thiazole
Kühl, Olaf; Walfort, Bernhard; Rüffer, Tobias; Crystal Growth & Design 6 (2006) 366–; doi:10.1021/cg050603s

data_4504775
_publ_section_title
;
 Supramolecular Recognition Patterns &#x2212; A Cause for Preferred
 Isomers in Phosphanylated 2-Amino-Thiazole
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              366
_journal_paper_doi               10.1021/cg050603s
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C29 H26 N2 O1.5 P2 S'
_chemical_formula_weight         520.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2005-06-28T13:34:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.3330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8497(8)
_cell_length_b                   17.9016(15)
_cell_length_c                   14.5351(12)
_cell_measurement_reflns_used    4371
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.27
_cell_volume                     2562.9(4)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    XP
_computing_publication_material  Shelxtl
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart CCD 1k'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14662
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.8
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.99999
_exptl_absorpt_correction_T_min  0.85557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5212
_refine_ls_number_restraints     179
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          1.606
_refine_ls_shift/su_mean         0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+1.8928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.114
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                4150
_reflns_number_total             5408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050603ssi20051114_113416.cif
_cod_data_source_block           kue3xpr
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C29 H26 N2 O1.50 P2 S'
_cod_database_code               4504775