Triprolidine Tetrachlorocuprate(II)
Parvez, Masood; Sabir, Aaliya P.; Acta Crystallographica Section C 53 (1997) 679–681; doi:10.1107/S0108270197002072

data_2006219
_publ_section_title
;
 Triprolidine Tetrachlorocuprate(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              679
_journal_page_last               681
_journal_paper_doi               10.1107/S0108270197002072
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C19 H24 Cl4 Cu N2'
_chemical_formula_iupac          '(C19 H24 N2) [Cu Cl4]'
_chemical_formula_moiety         'C19 H24 N2 2+, Cu Cl4 2-'
_chemical_formula_structural     'C19 H24 N2 2+, Cu Cl4 2-'
_chemical_formula_sum            'C19 H24 Cl4 Cu N2'
_chemical_formula_weight         485.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.42(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.106(4)
_cell_length_b                   11.800(5)
_cell_length_c                   18.301(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2175.9(13)
_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      200(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  0.0910
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4047
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.55
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.50
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.721
_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    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.015
_refine_ls_goodness_of_fit_obs   1.087
_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     236
_refine_ls_number_reflns         3818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.425
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.185
_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^) + (0.0453P)^2^+0.0669P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.193
_refine_ls_wR_factor_obs         .092
_reflns_number_observed          1605
_reflns_number_total             3835
_reflns_observed_criterion       F>4\sF
_cod_data_source_file            fg1262.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.0453P)^2^+0.0669P] 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^) +
(0.0453P)^2^+0.0669P] 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/n'
_cod_database_code               2006219