#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010372.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_2010372
loop_
_publ_author_name
'Wang, J.'
'Mashuta, M.S.'
'Richardson, J.F.'
'Buchanan, R.M.'
_publ_section_title
;Chloro[(1-methyl-2-imidazolyl-κN³-methyl)-bis(2-pyridyl-κN-methyl)amine-κN]copper(II)
 Hexafluorophosphate, [CuCl(C₁₇H₁₉N₅)]PF₆
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              50
_journal_page_last               52
_journal_paper_doi               10.1107/S010827019400644X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H19 Cl Cu F6 N5 P'
_chemical_formula_weight         537.33
_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'
_atom_type_scat_source           'Enraf-Nonius MolEN Software (Fair, 1982)'
_cell_angle_alpha                90
_cell_angle_beta                 108.84(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.235(3)
_cell_length_b                   11.368(3)
_cell_length_c                   13.860(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12
_cell_volume                     2122.7(9)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4115
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Pale blue'
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.68(7)
_refine_diff_density_min         -0.71(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.06
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3114
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[σ²(F) + 0.01F² + 1.0]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          3114
_reflns_number_total             3946
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            hr1018.cif
_cod_data_source_block           hr1018_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F) + 0.01F^2^ + 1.0]'
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^(F) +
0.01F^2^ + 1.0]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2122.6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C17 H19 Cl1 Cu1 F6 N5 P1'
_cod_database_code               2010372
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_occupancy
Cu .75237(4) .41042(4) .34607(3) 1.0
Cl .80912(9) .33740(10) .22598(8) 1.0
N(1) .6986(2) .4779(3) .4582(2) 1.0
N(2) .7255(2) .2591(3) .4028(2) 1.0
N(3) .6567(3) .1622(3) .4989(3) 1.0
N(4) .8554(2) .5391(3) .4043(2) 1.0
N(5) .6127(2) .4837(3) .2540(2) 1.0
C(1) .6434(3) .3855(4) .4934(3) 1.0
C(2) .6762(3) .2684(4) .4686(3) 1.0
C(3) .7378(3) .1403(4) .3906(3) 1.0
C(4) .6957(4) .0796(4) .4483(4) 1.0
C(5) .6025(4) .1367(5) .5687(4) 1.0
C(6) .7881(3) .5158(4) .5418(3) 1.0
C(7) .8591(3) .5753(4) .4979(3) 1.0
C(8) .9274(3) .6580(4) .5523(4) 1.0
C(9) .9928(4) .7045(4) .5089(4) 1.0
C(10) .9884(3) .6693(4) .4125(4) 1.0
C(11) .9194(3) .5864(4) .3620(3) 1.0
C(12) .6342(3) .5801(4) .4131(3) 1.0
C(13) .5687(3) .5489(4) .3075(3) 1.0
C(14) .4709(3) .5859(4) .2660(3) 1.0
C(15) .4179(3) .5531(5) .1686(4) 1.0
C(16) .4630(3) .4866(5) .1137(3) 1.0
C(17) .5603(3) .4534(4) .1590(3) 1.0
P .65225(9) -.22150(10) .69170(9) 1.0
F(1) .6641(2) -.2638(3) .8029(2) 1.0
F(2A) .7608(3) -.2698(4) .6998(3) 0.7
F(3A) .5944(4) -.3283(6) .6357(4) 0.7
F(4A) .5570(4) -.1468(6) .6825(4) 0.7
F(5A) .7038(3) -.0991(4) .7352(4) 0.7
F(2B) .721(2) -.331(2) .699(2) 0.15
F(3B) .6330(10) -.094(2) .7260(10) 0.15
F(4B) .5320(10) -.267(2) .6830(10) 0.15
F(5B) .7440(10) -.1350(10) .7580(10) 0.15
F(2C) .765(2) -.208(2) .722(2) 0.10
F(4C) .5368(7) -.2077(9) .6744(7) 0.20
F(5C) .6332(6) -.3637(7) .6547(6) 0.30
F(6) .6445(3) -.1763(4) .5815(2) 1.0
H(1A) .569 .392 .456 1.0
H(1B) .645 .391 .564 1.0
H(3) .771 .116 .338 1.0
H(4) .685 -.005 .459 1.0
H(5A) .601 .050 .585 1.0
H(5B) .535 .163 .540 1.0
H(5C) .632 .178 .632 1.0
H(6A) .765 .573 .590 1.0
H(6B) .818 .448 .579 1.0
H(8) .920 .678 .623 1.0
H(9) 1.043 .774 .543 1.0
H(10) 1.046 .705 .390 1.0
H(11) .917 .552 .288 1.0
H(12A) .685 .653 .413 1.0
H(12B) .601 .608 .462 1.0
H(14) .440 .638 .313 1.0
H(15) .343 .582 .132 1.0
H(16) .421 .446 .041 1.0
H(17) .598 .395 .127 1.0
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 Cu N(1) 179.60(10) yes
Cl Cu N(2) 97.80(10) yes
Cl Cu N(4) 100.00(10) yes
Cl Cu N(5) 100.90(10) yes
N(1) Cu N(2) 81.90(10) yes
N(1) Cu N(4) 80.30(10) yes
N(1) Cu N(5) 78.90(10) yes
N(2) Cu N(4) 132.10(10) yes
N(2) Cu N(5) 108.10(10) yes
N(4) Cu N(5) 111.40(10) yes
Cu N1 C(1) 110.2(2) no
Cu N1 C(6) 105.0(3) no
Cu N1 C(12) 107.4(2) no
C(1) N(1) C(6) 111.2(3) no
C(1) N(1) C(12) 111.8(3) no
C(6) N(1) C(12) 111.0(3) no
Cu N(2) C(2) 114.7(3) no
Cu N(2) C(3) 138.9(3) no
C(2) N(2) C(3) 106.2(4) no
C(2) N(3) C(4) 107.1(4) no
C(2) N(3) C(5) 126.8(4) no
C(4) N(3) C(5) 126.0(4) no
Cu N(4) C(7) 113.5(3) no
Cu N(4) C(11) 127.9(3) no
C(7) N(4) C(11) 118.5(3) no
F(1) P F(2A) 91.8(2) no
F(1) P F(3A) 97.1(3) no
Cu N(5) C(13) 113.2(2) no
Cu N(5) C(17) 126.9(3) no
C(13) N(5) C(17) 118.6(3) no
N(1) C(1) C(2) 108.6(4) no
N(2) C(2) N(3) 110.8(4) no
N(2) C(2) C(1) 120.5(4) no
N(3) C(2) C(1) 128.6(4) no
N(2) C(3) C(4) 109.5(4) no
N(3) C(4) C(3) 106.4(4) no
N(1) C(6) C(7) 109.6(3) no
N(4) C(7) C(6) 115.6(3) no
N(4) C(7) C(8) 122.3(4) no
C(6) C(7) C(8) 122.1(4) no
C(7) C(8) C(9) 118.6(5) no
C(8) C(9) C(10) 119.4(4) no
C(9) C(10) C(11) 119.5(5) no
N(4) C(11) C(10) 121.6(4) no
N(1) C(12) C(13) 109.2(3) no
N(5) C(13) C(12) 114.6(3) no
N(5) C(13) C(14) 121.6(3) no
C(12) C(13) C(14) 123.8(4) no
C(13) C(14) C(15) 119.0(4) no
C(14) C(15) C(16) 119.4(4) no
C(15) C(16) C(17) 118.8(4) no
N(5) C(17) C(16) 122.6(4) no
F(6) P F(5A) 87.8(2) no
F(6) P F(2B) 99.8(9) no
F(1) P F(4A) 93.5(3) no
F(1) P F(5A) 90.3(2) no
F(1) P F(2B) 79.9(9) no
F(1) P F(3B) 87.5(7) no
F(1) P F(4B) 76.6(6) no
F(1) P F(5B) 79.8(6) no
F(1) P F(2C) 89.2(9) no
F(1) P F(4C) 87.5(4) no
F(1) P F(5C) 87.8(3) no
F(1) P F(6) 177.7(2) no
F(6) P F(2A) 86.8(2) no
F(6) P F(3A) 84.8(3) no
F(6) P F(4A) 87.5(3) no
F(6) P F(3B) 91.8(7) no
F(6) P F(4B) 105.6(6) no
F(6) P F(5B) 98.0(6) no
F(6) P F(2C) 89.(2) no
F(6) P F(4C) 94.3(4) no
F(6) P F(5C) 93.6(3) no
F(2A) P F(3A) 96.4(3) no
F(2A) P F(4A) 167.2(3) no
F(2A) P F(5A) 87.5(2) no
F(3A) P F(4A) 94.5(3) no
F(3A) P F(5A) 171.4(3) no
F(4A) P F(5A) 80.7(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu Cl . . 2.2320(10) yes
Cu N(1) . . 2.087(4) yes
Cu N(2) . . 1.979(3) yes
Cu N(4) . . 2.044(3) yes
Cu N(5) . . 2.153(3) yes
N1 C(1) . . 1.486(6) no
N1 C(6) . . 1.483(4) no
N1 C(12) . . 1.487(5) no
N2 C(2) . . 1.323(6) no
N2 C(3) . . 1.380(5) no
N3 C(2) . . 1.337(5) no
N3 C(4) . . 1.391(6) no
N3 C(5) . . 1.448(7) no
N4 C(7) . . 1.345(5) no
N4 C(11) . . 1.344(6) no
P F(1) . . 1.571(3) no
P F(2A) . . 1.609(4) no
P F(3A) . . 1.530(6) no
P F(4A) . . 1.570(6) no
P F(5A) . . 1.597(5) no
P F(2B) . . 1.56(2) no
N(5) C(13) . . 1.337(6) no
N(5) C(17) . . 1.333(5) no
C(1) C(2) . . 1.486(6) no
C(3) C(4) . . 1.336(7) no
C(6) C(7) . . 1.499(7) no
C(7) C(8) . . 1.387(6) no
C(8) C(9) . . 1.367(8) no
C(9) C(10) . . 1.377(8) no
C(10) C(11) . . 1.378(6) no
C(12) C(13) . . 1.502(5) no
C(13) C(14) . . 1.389(5) no
C(14) C(15) . . 1.368(6) no
C(15) C(16) . . 1.370(8) no
C(16) C(17) . . 1.375(6) no
P F(3B) . . 1.57(2) no
P F(4B) . . 1.76(2) no
P F(5B) . . 1.66(2) no
P F(2C) . . 1.53(2) no
P F(4C) . . 1.590(10) no
P F(5C) . . 1.692(8) no
P F(6) . . 1.581(4) no
