Polymorphism, polar morphology and absolute structure determination of 4-iodo-4′-nitrobiphenyl (INBP)
Labat, Gaël; Behrnd, Norwid-Rasmus; Couderc, Gaëtan; Bonin, Michel; Tsuwi, Julius; Batagiannis, Athanasios; Berger, Ricarda; Bertoni, Mariana; Prodi-Schwab, Anna; Hulliger, Jürg; CrystEngComm 12 (2010) 1252–; doi:10.1039/b915469h

data_7211841
_publ_section_title
;
 Polymorphism, polar morphology and absolute structure determination of
 4-iodo-4&#x2032;-nitrobiphenyl (INBP)
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1252
_journal_paper_doi               10.1039/b915469h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C12 H8 I N O2'
_chemical_formula_sum            'C12 H8 I N O2'
_chemical_formula_weight         325.11
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 112.074(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.405(3)
_cell_length_b                   14.441(5)
_cell_length_c                   8.194(2)
_cell_measurement_reflns_used    3101
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.99
_cell_measurement_theta_min      2.54
_cell_volume                     1141.0(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1K'
_diffrn_measurement_method       'omega scan method'
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12315
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.788
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.758742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'refined from Sadabs (Bruker)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0215P)^2^+0.3692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                1624
_reflns_number_total             2340
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b915469h.txt
_cod_data_source_block           CCDC724434
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7211841