#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/94/2009464.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_2009464
loop_
_publ_author_name
'Zeng, G.-F.'
'Qin, M.'
'Lin, Y.-H.'
'Xi, S.-Q.'
_publ_section_title
;
 Tribenzylammonium dibenzylammonium tetrachlorocuprate
;
_journal_coden_ASTM              ACSCEE
_journal_coeditor_code           MU1039
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              200
_journal_page_last               202
_journal_paper_doi               10.1107/S0108270193007735
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C35 H38 Cl4 Cu1 N2'
_chemical_formula_sum            'C35 H38 Cl4 Cu N2'
_chemical_formula_weight         692.05
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_audit_creation_date             92-12-18
_audit_creation_method           'IUCr checking CIFGEN version 1.4'
_cell_angle_alpha                90.
_cell_angle_beta                 102.65(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.823(5)
_cell_length_b                   14.433(5)
_cell_length_c                   20.857(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      2.3
_cell_volume                     3473(2)
_diffrn_measurement_device       'Nicolet R3m/E'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5536
_diffrn_reflns_theta_max         48
_diffrn_standards_decay_%        +-2
_diffrn_standards_interval_time  70
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'brownish yellow'
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_description       lamina
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.27
_refine_ls_goodness_of_fit_obs   XX
_refine_ls_number_parameters     379
_refine_ls_number_reflns         2132
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²(F)]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          2132
_reflns_number_total             4420
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1039.cif
_cod_data_source_block           mu1039_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [\s^2^(F)]^-1^' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = [\s^2^(F)]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3472.7
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C35 H38 Cl4 Cu1 N2'
_cod_database_code               2009464
#BEGIN Tags that were not found in dictionaries:
_chemical_formula_iucr           '(C21 H22 N1) ,(C14 H16 N1) ,[Cu1 Cl4]'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Cu .7408(1) .3168(1) .1296(1) .050(1)
Cl(1) .6314(2) .1932(2) .0828(1) .055(1)
Cl(2) .6770(2) .4654(2) .1375(1) .058(1)
Cl(3) .7643(2) .2746(2) .2347(1) .067(1)
Cl(4) .8443(2) .3388(2) .0556(1) .079(1)
C(11) .7606(7) .5864(6) -.0098(4) .062(4)
C(12) .8539(8) .6001(7) -.0394(4) .075(5)
C(13) .8424(7) .6560(7) -.0944(4) .075(4)
C(14) .7403(8) .6965(7) -.1194(4) .074(5)
C(15) .6432(8) .6829(7) -.0903(4) .061(4)
C(16) .6529(7) .6287(6) -.0335(4) .046(4)
C(17) .5530(7) .6113(5) .0002(4) .042(3)
C(21) .8169(8) .7962(7) .0642(4) .071(5)
C(22) .8802(11) .8643(10) .0385(6) .099(6)
C(23) .8281(13) .9349(10) .0066(6) .099(7)
C(24) .7073(11) .9482(7) -.0019(5) .091(6)
C(25) .6416(8) .8791(6) .0250(4) .067(4)
C(26) .6966(6) .8016(7) .0578(4) .053(4)
C(27) .6349(6) .7313(6) .0900(4) .046(3)
N(1) .5279(5) .6961(4) .0390(3) .038(2)
C(31) -.0117(8) .5337(7) .1857(4) .081(5)
C(32) .0473(8) .5838(8) .1444(4) .089(5)
C(33) .0819(8) .6697(7) .1593(5) .091(5)
C(34) .0655(8) .7120(7) .2142(4) .085(5)
C(35) .0064(8) .6636(7) .2571(4) .074(5)
C(36) -.0325(7) .5736(7) .2448(4) .059(4)
C(37) -.0906(7) .5195(7) .2924(4) .064(4)
C(41) -.4394(8) .5863(6) .3531(4) .074(4)
C(42) -.5590(8) .6094(7) .3463(5) .087(5)
C(43) -.6361(9) .5716(7) .2972(5) .099(6)
C(44) -.6037(8) .5076(7) .2554(5) .090(5)
C(45) -.4849(8) .4830(7) .2642(4) .076(5)
C(46) -.4035(8) .5238(6) .3132(4) .054(4)
C(47) -.2754(7) .4954(6) .3242(4) .059(4)
C(51) .3196(7) .8034(6) .0913(4) .063(4)
C(52) .2872(8) .8705(7) .1319(4) .080(5)
C(53) .3306(8) .8669(8) .1984(5) .080(5)
C(54) .4044(9) .8001(7) .2248(4) .073(5)
C(55) .4379(7) .7312(6) .1839(4) .060(4)
C(56) .3993(6) .7323(6) .1164(4) .046(4)
C(57) .4357(7) .6587(5) .0736(4) .049(4)
N(2) -.2194(5) .5506(4) .2782(3) .045(3)
H(1) .5060 .7495 .0132 80
H(11) .7901 .5456 .0264 80
H(12) .9157 .5645 -.0132 80
H(13) .9169 .6553 -.1056 50
H(14) .7123 .7369 -.1560 50
H(15) .5812 .7176 -.1173 50
H(17a) .4850 .5958 -.0327 50
H(17b) .5769 .5614 .0291 50
H(21) .8354 .7397 .0885 50
H(22) .9590 .8431 .0506 50
H(23) .8533 .9869 -.0153 50
H(24) .6518 .9937 -.0224 50
H(25) .5627 .9003 .0146 50
H(27a) .6867 .6825 .1014 50
H(27b) .6124 .7606 .1245 50
H(31) -.0452 .4731 .1852 80
H(32) .0513 .5423 .1090 80
H(33) .1215 .7157 .1393 80
H(34) .0830 .7712 .2351 80
H(35) .0042 .7068 .2918 80
H(37a) .5565 .0371 .1656 50
H(37b) .5878 -.0436 .2168 50
H(41) -.4013 .6238 .3895 80
H(42) -.5616 .6520 .3813 80
H(43) -.7185 .5774 .2821 80
H(44) -.6423 .4720 .2182 80
H(45) -.4821 .4379 .2307 80
H(47a) .7722 -.0625 .1825 50
H(47b) .7417 .0213 .1340 50
H(51) .2778 .8200 .0480 80
H(52) .2353 .9107 .1026 80
H(53) .2966 .9189 .2159 80
H(54) .4443 .7839 .2686 80
H(55) .4894 .6913 .2136 80
H(57a) .4670 .6054 .1026 50
H(57b) .3682 .6359 .0432 50
H(2a) .7549 .0299 .2650 50
H(2b) .7228 .1130 .2160 50
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
Cl(1) Cu C1(2) 126.5(1) yes
Cl(2) Cu C1(3) 99.0(1) yes
Cl(2) Cu C1(4) 99.1(1) yes
C(12) C(11) C(16) 122.0(8) yes
C(12) C(13) C(14) 119.6(9) yes
C(14) C(15) C(16) 120.8(8) yes
C(11) C(16) C(17) 120.2(7) yes
C(16) C(17) N(1) 111.8(6) yes
C(21) C(22) C(23) 120.7(12) yes
C(23) C(24) C(25) 118.0(10) yes
C(21) C(26) C(25) 116.4(9) yes
C(25) C(26) C(27) 123.0(7) yes
C(17) N(1) C(27) 113.6(5) yes
C(27) N(1) C(57) 110.5(5) yes
C(31) C(32) C(33) 120.1(9) yes
C(33) C(34) C(35) 119.3(9) yes
C(31) C(36) C(35) 115.2(9) yes
C(35) C(36) C(37) 122.2(8) yes
C(42) C(41) C(46) 121.9(8) yes
C(42) C(43) C(44) 121.5(10) yes
C(44) C(45) C(46) 120.0(9) yes
C(41) C(46) C(47) 121.0(7) yes
C(46) C(47) N(2) 108.7(6) yes
C(51) C(52) C(53) 119.8(8) yes
C(53) C(54) C(55) 120.0(8) yes
C(51) C(56) C(55) 115.5(8) yes
C(55) C(56) C(57) 121.4(7) yes
C(37) N(2) C(47) 105.9(6) yes
Cl(1) Cu C1(3) 98.2(1) yes
Cl(1) Cu Cl(4) 99.4(1) yes
Cl(3) Cu C1(4) 139.6(1) yes
C(11) C(12) C(13) 120.5(8) yes
C(13) C(14) C(15) 121.1(8) yes
C(11) C(16) C(15) 116.1(8) yes
C(15) C(16) C(17) 123.7(7) yes
C(22) C(21) C(26) 122.5(9) yes
C(22) C(23) C(24) 121.7(13) yes
C(24) C(25) C(26) 120.7(9) yes
C(21) C(26) C(27) 120.3(8) yes
C(26) C(27) N(1) 108.6(6) yes
C(17) N(1) C(57) 102.0(6) yes
C(32) C(31) C(36) 121.3(9) yes
C(32) C(33) C(34) 122.0(10) yes
C(34) C(35) C(36) 122.0(9) yes
C(31) C(36) C(37) 122.5(9) yes
C(36) C(37) N(2) 106.7(6) yes
C(41) C(42) C(43) 118.6(10) yes
C(43) C(44) C(45) 119.3(8) yes
C(41) C(46) C(45) 118.7(9) yes
C(45) C(46) C(47) 120.2(8) yes
C(52) C(51) C(56) 121.8(7) yes
C(52) C(53) C(54) 120.7(10) yes
C(54) C(55) C(56) 122.0(8) yes
C(51) C(56) C(57) 123.0(7) yes
N(1) C(57) C(56) 110.8(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu Cl(1) 2.291(2) yes
Cu Cl(3) 2.233(2) yes
C(11) C(12) 1.391(14) yes
C(12) C(13) 1.384(13) yes
C(14) C(15) 1.425(14) yes
C(16) C(17) 1.521(12) yes
C(21) C(22) 1.410(17) yes
C(22) C(23) 1.296(19) yes
C(24) C(25) 1.450(16) yes
C(26) C(27) 1.493(12) yes
N(1) C(57) 1.531(11) yes
C(31) C(36) 1.428(13) yes
C(33) C(34) 1.349(14) yes
C(35) C(36) 1.383(14) yes
C(37) N(2) 1.552(10) yes
C(41) C(46) 1.358(13) yes
C(43) C(44) 1.381(15) yes
C(45) C(46) 1.374(11) yes
C(47) N(2) 1.507(11) yes
C(51) C(56) 1.413(11) yes
C(53) C(54) 1.335(14) yes
C(55) C(56) 1.381(11) yes
Cu Cl(2) 2.292(2) yes
Cu Cl(4) 2.192(3) yes
C(11) C(16) 1.402(12) yes
C(13) C(14) 1.339(12) yes
C(15) C(16) 1.404(12) yes
C(17) N(1) 1.532(10) yes
C(21) C(26) 1.402(12) yes
C(23) C(24) 1.413(20) yes
C(25) C(26) 1.396(12) yes
C(27) N(1) 1.550(8) yes
C(31) C(32) 1.419(15) yes
C(32) C(33) 1.322(15) yes
C(34) C(35) 1.432(14) yes
C(36) C(37) 1.539(13) yes
C(41) C(42) 1.429(14) yes
C(42) C(43) 1.329(13) yes
C(44) C(45) 1.422(14) yes
C(46) C(47) 1.537(12) yes
C(51) C(52) 1.395(13) yes
C(52) C(53) 1.370(12) yes
C(54) C(55) 1.423(14) yes
C(56) C(57) 1.509(12) yes
