The Improved Synthesis of [Cr(N)(salen)].CH~3~NO~2~
Jesper Bendix; Scott R. Wilson; Teresa Prussak-Wieckowska; Acta Crystallographica Section C 54 (1998) 923–925; doi:10.1107/S0108270198000870

data_2007400
_publ_section_title
;
 The Improved Synthesis of [Cr(N)(salen)].CH~3~NO~2~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              923
_journal_page_last               925
_journal_paper_doi               10.1107/S0108270198000870
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cr (N) (C16 H14 N2 O2)], C1 H3 N1 O2'
_chemical_formula_moiety         'C16 H14 N3 O2 Cr, C H3 N O2'
_chemical_formula_sum            'C17 H17 Cr N4 O4'
_chemical_formula_weight         393.35
_chemical_name_systematic
;
N,N'-ethylene-bis(salicylideneaminato)-nitrido-chromium(V)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.7050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8109(4)
_cell_length_b                   9.6159(3)
_cell_length_c                   12.2536(4)
_cell_measurement_reflns_used    6060
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_cell_volume                     1744.39(9)
_computing_cell_refinement       'SAINT (Siemens, 1994a)'
_computing_data_collection       'SMART (Siemens, 1994a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1994b)'
_computing_publication_material  'CIFTAB in SHELXL93'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      198(2)
_diffrn_measurement_device       'Siemens Platform CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11025
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  360
_diffrn_standards_number         378
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   'empirical via \y scans (Siemens, 1994b)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.116
_refine_ls_goodness_of_fit_obs   1.102
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_restrained_S_obs      1.102
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_obs          .042
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0377P)^2^+1.3545P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.108
_refine_ls_wR_factor_obs         .094
_reflns_number_observed          3294
_reflns_number_total             4146
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ab1529.cif
_cod_data_source_block           p76be1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0377P)^2^+1.3545P] 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^)+(0.0377P)^2^+1.3545P] 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      'P 21/c'
_cod_database_code               2007400