4-Chloroacetophenone [1-(4-methoxyphenyl)ethylidene]hydrazone
Lewis, Michael; Barnes, Charles L.; Glaser, Rainer; Acta Crystallographica Section C 56 (2000) 393–396; doi:10.1107/S0108270199011737

data_2010710
_publ_section_title
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 4-Chloroacetophenone [1-(4-methoxyphenyl)ethylidene]hydrazone
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              393
_journal_page_last               396
_journal_paper_doi               10.1107/S0108270199011737
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C17 H17 Cl N2 O'
_chemical_formula_sum            'C17 H17 Cl N2 O'
_chemical_formula_weight         300.78
_chemical_name_systematic
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4-Chloroacetophenone [1-(4-methoxyphenyl)ethylidene]hydrazone
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90.2640(10)
_cell_angle_beta                 95.8910(10)
_cell_angle_gamma                90.1540(10)
_cell_formula_units_Z            4
_cell_length_a                   6.3260(3)
_cell_length_b                   31.465(2)
_cell_length_c                   7.6680(4)
_cell_measurement_reflns_used    7704
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.29
_cell_volume                     1518.21(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SMART
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\w scan b/P/b'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .017
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7704
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    .252
_exptl_absorpt_correction_T_max  .96
_exptl_absorpt_correction_T_min  .81
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .15
_refine_diff_density_max         .32
_refine_diff_density_min         -.30
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .02(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     760
_refine_ls_number_reflns         7704
_refine_ls_R_factor_gt           .05
_refine_ls_shift/su_max          .004
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0378P)^2^+1.7102P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .13
_reflns_number_gt                7038
_reflns_number_total             7704
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1211.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.0378P)^2^+1.7102P] 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^)+(0.0378P)^2^+1.7102P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      P1
_cod_database_code               2010710