Surface nucleation in solid-state dimerisation of nitrosobenzenes promoted by sublimation
Halasz, Ivan; Vančik, Hrvoj; CrystEngComm 13 (2011) 4307–; doi:10.1039/c0ce00870b

data_7206145
_publ_section_title
;
 Surface nucleation in solid-state dimerisation of nitrosobenzenes
 promoted by sublimation
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4307
_journal_paper_doi               10.1039/c0ce00870b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C6 H4 N2 O3'
_chemical_formula_sum            'C6 H4 N2 O3'
_chemical_formula_weight         152.11
_chemical_name_common            4-nitronitrosobenzene
_chemical_name_systematic
;
4-nitronitrosobenzene
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.124(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.8638(12)
_cell_length_b                   5.0832(11)
_cell_length_c                   10.708(2)
_cell_measurement_temperature    100(2)
_cell_volume                     318.95(11)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2003)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2003)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2003)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD Xcalibur'
_diffrn_measurement_method       '\o 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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2889
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         4.44
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             156
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         697
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.308
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.0077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                594
_reflns_number_total             697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00870b.txt
_cod_data_source_block           p-no2
_cod_original_cell_volume        318.97(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7206145