Clemizole Tetrachlorocuprate(II) and Clemizole Tetrachlorocobaltate(II)
Parvez, Masood; Sabir, Aaliya P.; Acta Crystallographica Section C 53 (1997) 675–677; doi:10.1107/S0108270196015922

data_2006213
_publ_section_title
;
 Clemizole Tetrachlorocuprate(II) and Clemizole
 Tetrachlorocobaltate(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              675
_journal_page_last               677
_journal_paper_doi               10.1107/S0108270196015922
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C19 H22 Cl5 Cu N3 '
_chemical_formula_moiety         '[C19 H22 Cl N3][Cu Cl4]'
_chemical_formula_structural     '[C19 H22 Cl N3][Cu Cl4]'
_chemical_formula_sum            'C19 H22 Cl5 Cu N3'
_chemical_formula_weight         533.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.53(3)
_cell_angle_beta                 117.14(4)
_cell_angle_gamma                85.03(3)
_cell_formula_units_Z            2
_cell_length_a                   9.595(5)
_cell_length_b                   14.008(4)
_cell_length_c                   9.413(5)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     1121.3(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       '\w/2\q scans'
_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  0.0327
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4228
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.78
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.581
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type
' empirical (North, Phillips & Mathews, 1968) '
_exptl_absorpt_process_details   ' \y-scan (3 reflections) '
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.89
_refine_ls_goodness_of_fit_obs   1.96
_refine_ls_hydrogen_treatment
'Geometrically idealized with C-H and N-H 0.95 \%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3963
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_obs          .0572
_refine_ls_shift/esd_max         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.010(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0942
_refine_ls_wR_factor_obs         .0747
_reflns_number_observed          2420
_reflns_number_total             3971
_reflns_observed_criterion       '[I > 2.0\s(I)]'
_cod_data_source_file            fg1248.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 50 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value ' not measured ' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) + 0.010(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) +
0.010(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C19 H22 Cl5 Cu N3 '
_cod_database_code               2006213