Preparation and Structural Evaluation of the Conformational Polymorphs of α-[(4-Methoxyphenyl)methylene]-4-nitrobenzeneacetonitrile
Vrcelj, Ranko M.; Shepherd, Evelyn E. A.; Yoon, Choon-Sup; Sherwood, John N.; Kennedy, Alan R.; Crystal Growth & Design 2 (2002) 609–; doi:10.1021/cg025529h

data_4505806
_publ_contact_author
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    ENTER NAME
 ENTER ADDRESS
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_publ_section_title
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 Preparation and Structural Evaluation of the Conformational Polymorphs of
 \a-[(4-Methoxyphenyl)methylene]-4-nitrobenzeneacetonitrile
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_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              609
_journal_paper_doi               10.1021/cg025529h
_journal_volume                  2
_journal_year                    2002
_chemical_formula_moiety         'C16 H12 N2 O3 '
_chemical_formula_sum            'C16 H12 N2 O3'
_chemical_formula_weight         280.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Sun Jan 21 12:07:48 2002'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 91.50(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.814(1)
_cell_length_b                   12.371(3)
_cell_length_c                   28.132(5)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    123
_cell_measurement_theta_max      11.7
_cell_measurement_theta_min      7.3
_cell_volume                     1326.9(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      123
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      -0.19702
_diffrn_orient_matrix_UB_12      -0.02294
_diffrn_orient_matrix_UB_13      -0.02191
_diffrn_orient_matrix_UB_21      0.14451
_diffrn_orient_matrix_UB_22      0.01859
_diffrn_orient_matrix_UB_23      -0.02801
_diffrn_orient_matrix_UB_31      0.09527
_diffrn_orient_matrix_UB_32      -0.07525
_diffrn_orient_matrix_UB_33      -0.00026
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            2862
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        1.16
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       needle
_exptl_crystal_F_000             584.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       '3.47(80) x 10^-5^'
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.234
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_obs          0.0650
_refine_ls_shift/esd_max         0.0020
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1051
_refine_ls_wR_factor_obs         0.0982
_reflns_number_observed          2000
_reflns_number_total             2470
_reflns_observed_criterion       I>0.1\s(I)
_cod_data_source_file            cg025529h_s1.cif
_cod_data_source_block           Cmons_yellow_797
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1327.1(6)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C16 H12 N2 O3 '
_cod_database_code               4505806