Influence of hydrogen bonding on the second harmonic generation effect: neutron diffraction study of 4-nitro-4'-methylbenzylidene aniline
Cole, Jacqueline M.; Howard, Judith A. K.; McIntyre, Garry J.; Acta Crystallographica Section B 57 (2001) 410–414; doi:10.1107/S0108768101002154

data_2103636
_publ_section_title
;
 Influence of hydrogen bonding on the second harmonic generation
 effect: neutron diffraction study of 4-nitro-4'-methylbenzylidene
 aniline
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              410
_journal_page_last               414
_journal_paper_doi               10.1107/S0108768101002154
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C14 H12 N2 O2'
_chemical_formula_weight         240.00
_chemical_name_common            NMBA
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.71(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.305(4)
_cell_length_b                   11.495(5)
_cell_length_c                   7.240(3)
_cell_measurement_reflns_used    1349
_cell_measurement_temperature    20.00(10)
_cell_measurement_theta_max      70.40
_cell_measurement_theta_min      15.40
_cell_volume                     572.3(5)
_computing_cell_refinement       'RAFIN (Fihol, 198?)'
_computing_data_collection       'MAD (Barthelemy, 1984)'
_computing_data_reduction        'COLL5N (Lehmann & Wilson, 198?)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1995)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      20.00(10)
_diffrn_measurement_device       'The single-crystal diffractometer, D10'
_diffrn_measurement_method       '\w-x-\q scans'
_diffrn_radiation_monochromator  'Cu (200)'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source
'Institut Laue Langevin Reactor, Grenoble, France'
_diffrn_radiation_type           neutrons
_diffrn_radiation_wavelength     1.26170
_diffrn_reflns_av_R_equivalents  .0169
_diffrn_reflns_av_sigmaI/netI    .0296
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1877
_diffrn_reflns_theta_max         70.40
_diffrn_reflns_theta_min         15.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    .18
_exptl_absorpt_correction_T_max  .8055
_exptl_absorpt_correction_T_min  .6175
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'DATAP (Coppens, 1970)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             184
_exptl_crystal_size_max          5.3
_exptl_crystal_size_mid          2.1
_exptl_crystal_size_min          1.2
_refine_diff_density_max         .516
_refine_diff_density_min         -.503
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_coef       .0071(6)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.960
_refine_ls_goodness_of_fit_obs   1.995
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         1349
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.958
_refine_ls_restrained_S_obs      1.993
_refine_ls_R_factor_all          .0326
_refine_ls_R_factor_obs          .0306
_refine_ls_shift/esd_max         -.002
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0470
_refine_ls_wR_factor_obs         .0469
_reflns_number_observed          1304
_reflns_number_total             1349
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            an0580.cif
_cod_data_source_block           NMBA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               2103636