In Situ Cryocrystallization of Diphenyl Ether: C-H...π Mediated Polymorphic Forms
Angshuman R. Choudhury; Kabirul Islam; Michael T. Kirchner; Goverdhan Mehta; Tayur N. Guru Row; Journal of the American Chemical Society 126 (2004) 12274–12275; doi:10.1021/ja046134k

data_4112986
_publ_contact_author_address
;
 Solid State and Structural Chemistry Unit
  Indian Institute of Science
  Bangalore 560 012. Karnataka.
  INDIA
;
_publ_contact_author_email       ssctng@sscu.iisc.ernet.in
_publ_contact_author_fax         '(91) 80 2360 1310 '
_publ_contact_author_name
;
 'Prof. T. N. Guru Row'
;
_publ_contact_author_phone       '(91) 80 2293 2796'
_publ_section_title
;
 In Situ Cryocrystallization of Diphenyl Ether: C-H...\p Mediated
 Polymorphic Forms
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12274
_journal_page_last               12275
_journal_paper_doi               10.1021/ja046134k
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C12 H10 O'
_chemical_formula_sum            'C12 H10 O'
_chemical_formula_weight         170.20
_chemical_name_common            'Diphenyl ether'
_chemical_name_systematic
; 
Diphenyl ether
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Jun 28 21:54:47 2004'
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record             ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7405(18)
_cell_length_b                   7.694(2)
_cell_length_c                   21.165(6)
_cell_measurement_reflns_used    784
_cell_measurement_temperature    240.0(2)
_cell_measurement_theta_max      22.15
_cell_measurement_theta_min      2.68
_cell_volume                     934.8(5)
_computing_cell_refinement       'Bruker SMART V5.628, (Bruker, 2004)'
_computing_data_collection       'Bruker SMART V5.628, (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT V6.45a, (Bruker, 2004)'
_computing_molecular_graphics
; 
Ortep-32 for Windows (Farrugia, 1997), POV-Ray^TM^ for Windows 
Version 3.6 (The POV-Ray Team, 2004) and CAMERON (Watkin et. al., 1993)
;
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      240.0(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4809
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   ' ?               '
_exptl_crystal_colour            'Transparrent, colourless'
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Capillary
_exptl_crystal_F_000             360
_refine_diff_density_max         0.116
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.6(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.0575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                1559
_reflns_number_total             1707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja046134ksi20040707_051803.cif
_cod_data_source_block           dpep2_m
_cod_database_code               4112986