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_4505808
_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           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_date             'Sun Jan 21 12:47:39 2002'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 91.17(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.859(1)
_cell_length_b                   30.971(5)
_cell_length_c                   11.346(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      17.6
_cell_volume                     1355.8(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
_computing_structure_solution    SAPI91
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.22668
_diffrn_orient_matrix_UB_12      -0.01473
_diffrn_orient_matrix_UB_13      -0.01292
_diffrn_orient_matrix_UB_21      -0.11016
_diffrn_orient_matrix_UB_22      -0.02856
_diffrn_orient_matrix_UB_23      0.01621
_diffrn_orient_matrix_UB_31      -0.06049
_diffrn_orient_matrix_UB_32      -0.00317
_diffrn_orient_matrix_UB_33      -0.08568
_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  0.0119
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3610
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       plate
_exptl_crystal_F_000             584.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_obs          0.0303
_refine_ls_shift/esd_max         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0398
_refine_ls_wR_factor_obs         0.0362
_reflns_number_observed          2364
_reflns_number_total             3139
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cg025529h_s1.cif
_cod_data_source_block           CMONS_transformed_take4
_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        1355.7(4)
_cod_original_sg_symbol_H-M      Cc
_cod_original_formula_sum        'C16 H12 N2 O3 '
_cod_database_code               4505808