Rearrangement and co-ordination of 1-[(4-methylphenyl)- sulfonamido]-2-[1-(2-pyridylmethylidene)amino]benzene
Bermejo, Manuel R.; Sousa, Antonio; Fondo, Matilde; Helliwell, Madeleine; New Journal of Chemistry 24 (2000) 33–; doi:10.1039/a907731f

data_7051243
_publ_section_title
;
 Rearrangement and co-ordination of 1-[(4-methylphenyl)-
 sulfonamido]-2-[1-(2-pyridylmethylidene)amino]benzene
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              33
_journal_paper_doi               10.1039/a907731f
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C38 H33.5 N6 Ni O4.75 S2'
_chemical_formula_weight         773.04
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_date             1998-03-09
_audit_creation_method           'by teXsan v1.7'
_audit_update_record             ?
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   27.512(4)
_cell_length_b                   27.5123
_cell_length_c                   25.092(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      38.5
_cell_measurement_theta_min      21.5
_cell_volume                     16448(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.04159
_diffrn_orient_matrix_UB_12      -0.02569
_diffrn_orient_matrix_UB_13      -0.00005
_diffrn_orient_matrix_UB_21      0.00565
_diffrn_orient_matrix_UB_22      -0.03318
_diffrn_orient_matrix_UB_23      -0.00118
_diffrn_orient_matrix_UB_31      0.00010
_diffrn_orient_matrix_UB_32      -0.00102
_diffrn_orient_matrix_UB_33      0.03984
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.04008
_diffrn_reflns_av_sigmaI/netI    0.140
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7985
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         79.69
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        3.60
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.257
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             7227.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.619
_refine_ls_goodness_of_fit_obs   2.012
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     467
_refine_ls_number_reflns         3974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1707
_refine_ls_R_factor_obs          0.0699
_refine_ls_shift/esd_max         0.0131
_refine_ls_shift/esd_mean        0.0019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0559
_refine_ls_wR_factor_obs         0.0489
_reflns_number_observed          3974
_reflns_number_total             7557
_reflns_observed_criterion       2.00\s(I)
_cod_data_source_file            a907731f.txt
_cod_data_source_block           S642
_cod_depositor_comments
;
 Correcting the data name order in the GEOM_TORSION loop.

 Antanas Vaitkus,
 2018-08-08

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00001|Fo|^2^]' 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) + 0.00001|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        16447(4)
_cod_original_sg_symbol_H-M      'R -3       '
_cod_original_formula_sum        'C38 H33.50 N6 O4.75 Ni S2 '
_cod_database_code               7051243