#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/62/2006219.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006219
loop_
_publ_author_name
'Parvez, Masood'
'Sabir, Aaliya P.'
_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       ω/2θ
_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   'ψ 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/[σ²(Fo²) + (0.0453P)²+0.0669P] where P = (Fo²+2Fc²)/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
;
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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'1/2-x, 1/2+y, 1/2-z'
'-x, -y, -z'
'1/2+x, 1/2-y, 1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 .57593(8) .72502(7) .31798(5) .0457(3) Uani d . 1 . Cu
Cl1 .4154(2) .6950(2) .22952(11) .0579(5) Uani d . 1 . Cl
Cl2 .6043(2) .9130(2) .30244(10) .0613(6) Uani d . 1 . Cl
Cl3 .7932(2) .6680(2) .32612(12) .0676(6) Uani d . 1 . Cl
Cl4 .5129(2) .6109(2) .40638(10) .0553(5) Uani d . 1 . Cl
N1 .4996(5) .9155(4) .1379(3) .0411(14) Uani d . 1 . N
H1 .5511(5) .9211(4) .1774(3) .049 Uiso calc R 1 . H
N2 .9553(4) .8099(4) .2235(3) .0342(13) Uani d . 1 . N
H2 .8889(4) .7698(4) .2470(3) .080(7) Uiso calc R 1 . H
C1 .3802(7) .9659(6) .1358(4) .054(2) Uani d . 1 . C
H1A .3545(7) 1.0047(6) .1766(4) .065 Uiso calc R 1 . H
C2 .2960(6) .9602(6) .0732(5) .055(2) Uani d . 1 . C
H2A .2139(6) .9962(6) .0704(5) .066 Uiso calc R 1 . H
C3 .3367(6) .9003(6) .0154(4) .050(2) Uani d . 1 . C
H3 .2809(6) .8942(6) -.0272(4) .061 Uiso calc R 1 . H
C4 .4592(6) .8485(6) .0191(4) .045(2) Uani d . 1 . C
H4 .4851(6) .8077(6) -.0209(4) .055 Uiso calc R 1 . H
C5 .5429(6) .8566(5) .0811(3) .034(2) Uani d . 1 . C
C6 .6780(6) .8076(5) .0899(3) .036(2) Uani d . 1 . C
C7 .7045(6) .7004(5) .0493(3) .034(2) Uani d . 1 . C
C8 .6406(6) .6016(6) .0658(4) .045(2) Uani d . 1 . C
H8 .5743(6) .6024(6) .0983(4) .054 Uiso calc R 1 . H
C9 .6765(6) .5004(6) .0331(4) .049(2) Uani d . 1 . C
H9 .6332(6) .4339(6) .0446(4) .059 Uiso calc R 1 . H
C10 .7736(6) .4955(6) -.0155(4) .048(2) Uani d . 1 . C
C11 .8318(6) .5973(7) -.0330(3) .048(2) Uani d . 1 . C
H11 .8955(6) .5977(7) -.0670(3) .057 Uiso calc R 1 . H
C12 .7976(6) .6979(5) -.0012(3) .038(2) Uani d . 1 . C
H12 .8382(6) .7649(5) -.0142(3) .046 Uiso calc R 1 . H
C13 .8132(7) .3856(7) -.0495(4) .076(3) Uani d . 1 . C
H13A .8813(7) .3995(7) -.0814(4) .080(7) Uiso calc R 1 . H
H13B .7385(7) .3534(7) -.0766(4) .080(7) Uiso calc R 1 . H
H13C .8450(7) .3345(7) -.0120(4) .080(7) Uiso calc R 1 . H
C14 .7726(6) .8592(6) .1310(3) .042(2) Uani d . 1 . C
H14 .7517(6) .9269(6) .1535(3) .050 Uiso calc R 1 . H
C15 .9127(6) .8153(6) .1439(3) .041(2) Uani d . 1 . C
H15A .9178(6) .7417(6) .1231(3) .080(7) Uiso calc R 1 . H
H15B .9711(6) .8635(6) .1201(3) .080(7) Uiso calc R 1 . H
C16 .9747(6) .9209(6) .2612(4) .050(2) Uani d . 1 . C
H16A .8947(6) .9455(6) .2802(4) .080(7) Uiso calc R 1 . H
H16B 1.0027(6) .9768(6) .2283(4) .080(7) Uiso calc R 1 . H
C17 1.0807(9) .9002(7) .3224(5) .088(3) Uani d . 1 . C
H17A 1.1507(9) .9533(7) .3196(5) .080(7) Uiso calc R 1 . H
H17B 1.0445(9) .9090(7) .3685(5) .080(7) Uiso calc R 1 . H
C18 1.1318(8) .7846(7) .3155(4) .066(2) Uani d . 1 . C
H18A 1.0981(8) .7361(7) .3511(4) .080(7) Uiso calc R 1 . H
H18B 1.2260(8) .7839(7) .3217(4) .080(7) Uiso calc R 1 . H
C19 1.0834(6) .7467(7) .2383(3) .055(2) Uani d . 1 . C
H19A 1.1452(6) .7668(7) .2039(3) .080(7) Uiso calc R 1 . H
H19B 1.0693(6) .6672(7) .2363(3) .080(7) Uiso calc R 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu .3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl1 Cu1 Cl4 101.40(8) yes
Cl1 Cu1 Cl2 99.04(7) yes
Cl4 Cu1 Cl2 136.83(8) yes
Cl1 Cu1 Cl3 129.83(9) yes
Cl4 Cu1 Cl3 95.80(8) yes
Cl2 Cu1 Cl3 99.59(8) yes
C1 N1 C5 123.3(6) yes
C16 N2 C15 115.7(5) yes
C16 N2 C19 105.9(5) yes
C15 N2 C19 112.2(5) yes
N1 C1 C2 120.0(7) no
C3 C2 C1 117.9(6) no
C2 C3 C4 121.1(7) no
C5 C4 C3 120.5(7) no
N1 C5 C4 117.3(6) no
N1 C5 C6 117.9(5) no
C4 C5 C6 124.8(6) no
C14 C6 C5 120.3(6) yes
C14 C6 C7 121.4(6) yes
C5 C6 C7 118.3(5) yes
C12 C7 C8 119.2(6) no
C12 C7 C6 120.7(6) no
C8 C7 C6 120.0(6) no
C7 C8 C9 119.2(6) no
C10 C9 C8 122.4(6) no
C9 C10 C11 116.7(6) no
C9 C10 C13 122.0(7) no
C11 C10 C13 121.3(7) no
C12 C11 C10 121.6(6) no
C7 C12 C11 120.8(6) no
C6 C14 C15 124.1(6) yes
N2 C15 C14 111.4(5) yes
N2 C16 C17 105.2(6) yes
C18 C17 C16 108.7(6) yes
C17 C18 C19 105.2(6) yes
N2 C19 C18 103.4(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 Cl1 . 2.230(2) yes
Cu1 Cl4 . 2.235(2) yes
Cu1 Cl2 . 2.257(2) yes
Cu1 Cl3 . 2.290(2) yes
N1 C1 . 1.343(8) yes
N1 C5 . 1.352(7) yes
N2 C16 . 1.487(7) yes
N2 C15 . 1.489(7) yes
N2 C19 . 1.499(7) yes
C1 C2 . 1.375(9) no
C2 C3 . 1.362(9) no
C3 C4 . 1.378(8) no
C4 C5 . 1.365(8) no
C5 C6 . 1.479(8) yes
C6 C14 . 1.319(8) yes
C6 C7 . 1.501(8) yes
C7 C12 . 1.369(8) no
C7 C8 . 1.377(8) no
C8 C9 . 1.397(9) no
C9 C10 . 1.375(9) no
C10 C11 . 1.386(9) no
C10 C13 . 1.506(9) yes
C11 C12 . 1.378(9) no
C14 C15 . 1.509(8) yes
C16 C17 . 1.509(9) yes
C17 C18 . 1.467(10) yes
C18 C19 . 1.526(9) yes
