Chloropyramine Tetrachlorocuprate(II)
Parvez, Masood; Sabir, Aaliya P.; Acta Crystallographica Section C 53 (1997) 678–679; doi:10.1107/S0108270197002060

data_2006218
_publ_section_title
;
 Chloropyramine Tetrachlorocuprate(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              678
_journal_page_last               679
_journal_paper_doi               10.1107/S0108270197002060
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C16 H22 Cl5 Cu N3'
_chemical_formula_iupac          '(C16 H22 Cl N3) [Cu1 Cl4]'
_chemical_formula_moiety         'C16 H22 Cl N3 2+, Cu Cl4 2-'
_chemical_formula_structural     'C16 H22 Cl N3 2+, Cu Cl4 2-'
_chemical_formula_sum            'C16 H22 Cl5 Cu N3'
_chemical_formula_weight         497.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.355(2)
_cell_length_b                   7.836(2)
_cell_length_c                   20.353(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     2192.4(7)
_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, 1994)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4211
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.44
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.61
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type
'empirical (North, Phillips & Mathews, 1968) '
_exptl_absorpt_process_details   '\y scans of 3 reflections'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.933
_refine_ls_goodness_of_fit_obs   0.907
_refine_ls_hydrogen_treatment
'H atoms riding, with C---H and N---H 0.95\%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      0.907
_refine_ls_R_factor_all          0.255
_refine_ls_R_factor_obs          .041
_refine_ls_shift/esd_max         0.01
_refine_ls_shift/esd_mean        0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0684P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.212
_refine_ls_wR_factor_obs         .099
_reflns_number_observed          1257
_reflns_number_total             3894
_reflns_observed_criterion       F>4\sF
_cod_data_source_file            fg1261.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0684P)^2^] 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^)+(0.0684P)^2^]
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/a'
_cod_database_code               2006218