Crystallography and Magnetism of Two 1-(4-Nitroxylphenyl)pyrroles
Zeynep Delen; Paul M. Lahti; Journal of Organic Chemistry 71 (2006) 9341–9347; doi:10.1021/jo0616299

data_4022143
_publ_contact_author_address
;
Department of Chemistry, University of Massachusetts, Amherst, MA 01003 USA
;
_publ_contact_author_email       'lahti@chem.umass.edu '
_publ_contact_author_fax         '1-413-545-4490 '
_publ_contact_author_name        'Zeynep Delen, Paul M. Lahti'
_publ_contact_author_phone       1-413-545-4890
_publ_section_title
;
 Crystallography and Magnetism of Two 1-(4-Nitroxylphenyl)pyrroles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9341
_journal_page_last               9347
_journal_paper_doi               10.1021/jo0616299
_journal_volume                  71
_journal_year                    2006
_chemical_compound_source        zd3090
_chemical_formula_moiety         'C14 H17 N2 O '
_chemical_formula_sum            'C14 H17 N2 O'
_chemical_formula_weight         229.303
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.3232(12)
_cell_length_b                   5.8054(2)
_cell_length_c                   7.9936(3)
_cell_measurement_reflns_used    1282
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      1.018
_cell_volume                     1267.96(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.02732
_diffrn_orient_matrix_UB_12      0.09430
_diffrn_orient_matrix_UB_13      -0.14153
_diffrn_orient_matrix_UB_21      -0.09711
_diffrn_orient_matrix_UB_22      -0.05569
_diffrn_orient_matrix_UB_23      -0.05585
_diffrn_orient_matrix_UB_31      -0.02233
_diffrn_orient_matrix_UB_32      0.02593
_diffrn_orient_matrix_UB_33      0.01297
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2213
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             588
_refine_diff_density_max         0.103
_refine_diff_density_min         -0.112
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2060
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.298
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+0.0865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                1642
_reflns_number_total             2060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0616299si20060919_115630.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P n a 21      '
_cod_original_formula_sum        'C14 H17 N2 O '
_cod_database_code               4022143