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_4505809
_publ_section_title
;
 Preparation and Structural Evaluation of the Conformational Polymorphs of
 \a-[(4-Methoxyphenyl)methylene]-4-nitrobenzeneacetonitrile
;
_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 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Sun Jan 21 12:56:34 2002'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 101.52(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.543(3)
_cell_length_b                   12.697(4)
_cell_length_c                   12.572(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    123
_cell_measurement_theta_max      18.05
_cell_measurement_theta_min      8.20
_cell_volume                     1336.2(8)
_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
_computing_structure_solution    SAPI91
_diffrn_ambient_temperature      123
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.05680
_diffrn_orient_matrix_UB_12      0.00307
_diffrn_orient_matrix_UB_13      0.06221
_diffrn_orient_matrix_UB_21      0.08837
_diffrn_orient_matrix_UB_22      0.04399
_diffrn_orient_matrix_UB_23      0.04194
_diffrn_orient_matrix_UB_31      -0.05689
_diffrn_orient_matrix_UB_32      0.06525
_diffrn_orient_matrix_UB_33      -0.03100
_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  0.0236
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3586
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        1.06
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       block
_exptl_crystal_F_000             584.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
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_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1933
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_obs          0.0435
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0559
_refine_ls_wR_factor_obs         0.0485
_reflns_number_observed          1933
_reflns_number_total             3371
_reflns_observed_criterion       I>1.5\s(I)
_cod_data_source_file            cg025529h_s1.cif
_cod_data_source_block           cis_cmons
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1336.2(7)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C16 H12 N2 O3 '
_cod_database_code               4505809