#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/38/2003820.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_2003820
loop_
_publ_author_name
'Wong, W.-T.'
'Leung, W.-H.'
_publ_section_title
;cis-Dichloro[N,N'-dimethyl-N,N'-bis(2-pyridylmethyl)-1,3-propanediamine]chromium(III)
 Hexafluorophosphate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1494
_journal_page_last               1495
_journal_paper_doi               10.1107/S0108270195002241
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H24 Cl2 Cr F6 N4 P'
_chemical_formula_weight         552.29
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.029(2)
_cell_length_b                   25.722(9)
_cell_length_c                   13.791(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     4622(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6291
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        +-2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.84
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       blocks
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.061
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2067
_refine_ls_R_factor_obs          0.074
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4Fₒ²/[σ²(Fₒ²) + 0.04Fₒ²]²'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.088
_reflns_number_observed          2067
_reflns_number_total             4066
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            mu1171.cif
_cod_data_source_block           mu1171a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/[\s^2^(F~o~^2^) +
0.04F~o~^2^]^2^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.04F~o~^2^]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003820
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-x,-y,-z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Cr .2999(1) .17772(6) .6051(1) 2.56(3)
Cl(1) .4625(2) .2069(1) .6441(2) 4.64(7)
Cl(2) .3214(2) .2031(1) .4468(2) 4.29(6)
P -.0624(3) .4631(1) .7722(3) 4.82(8)
F(1) .0574(8) .4605(4) .785(1) 10.7(3)
F(2) -.059(1) .5214(3) .776(1) 12.9(4)
F(3) -.1759(8) .4648(5) .751(2) 17.6(6)
F(4) -.030(1) .4657(7) .6646(8) 19.1(6)
F(5) -.0623(9) .4056(4) .767(2) 22.6(7)
F(6) -.090(2) .4602(8) .8728(9) 21.1(7)
N(1) .3415(8) .0981(3) .5782(6) 3.8(2)
N(2) .1419(7) .1632(3) .5721(7) 3.5(2)
N(3) .2369(6) .2498(4) .6418(6) 2.9(2)
N(4) .2912(7) .1482(3) .7462(6) 2.8(2)
C(1) .286(1) .0744(5) .492(1) 4.8(3)
C(2) .171(1) .0735(5) .498(1) 5.2(3)
C(3) .121(1) .1272(5) .488(1) 4.8(3)
C(4) .083(1) .1435(5) .6604(9) 4.5(3)
C(5) .0967(9) .2143(5) .5454(9) 4.0(2)
C(6) .1398(8) .2563(4) .6104(8) 3.5(2)
C(7) .084(1) .3022(5) .629(1) 5.3(3)
C(8) .135(1) .3416(6) .680(1) 5.5(3)
C(9) .234(1) .3358(5) .7078(9) 4.8(3)
C(10) .2835(8) .2889(4) .6880(8) 3.5(2)
C(11) .2762(8) .1770(5) .8265(8) 3.7(2)
C(12) .279(1) .1563(5) .9192(9) 4.7(3)
C(13) .298(1) .1032(5) .9298(9) 4.8(3)
C(14) .3150(9) .0731(5) .8457(9) 4.2(2)
C(15) .3107(8) .0980(4) .7573(8) 3.1(2)
C(16) .321(1) .0654(5) .6656(9) 4.4(3)
C(17) .454(1) .0940(6) .554(1) 5.8(3)
H1A .3091 .0395 .4848 6
H1B .3045 .0938 .4359 6
H2A .1520 .0595 .5593 6
H2B .1453 .0517 .4481 6
H3A .1469 .1430 .4307 6
H3B .0492 .1226 .4823 6
H4A .0953 .1659 .7138 5
H4B .0115 .1431 .6462 5
H4C .1049 .1093 .6758 5
H5A .0243 .2128 .5528 5
H5B .1129 .2220 .4798 5
H7 .0149 .3061 .6085 6
H8 .0993 .3728 .6948 7
H9 .2688 .3631 .7403 6
H10 .3526 .2845 .7080 4
H11 .2631 .2131 .8193 4
H12 .2686 .1778 .9742 6
H13 .2991 .0876 .9921 6
H14 .3290 .0368 .8499 5
H16A .3768 .0418 .6737 5
H16B .2598 .0464 .6557 5
H17A .4687 .1145 .4981 7
H17B .4940 .1060 .6067 7
H17C .4711 .0586 .5406 7
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) Cr Cl(2) 91.00(10) yes
Cl(1) Cr N(1) 96.7(3) yes
Cl(1) Cr N(2) 171.0(3) yes
Cl(1) Cr N(3) 91.0(2) yes
Cl(1) Cr N(4) 87.1(3) yes
Cl(2) Cr N(1) 94.4(2) yes
Cl(2) Cr N(2) 88.0(3) yes
Cl(2) Cr N(3) 91.6(2) yes
Cl(2) Cr N(4) 173.9(2) yes
N(1) Cr N(2) 92.3(4) yes
N(1) Cr N(3) 170.2(4) yes
N(1) Cr N(4) 80.2(3) yes
N(2) Cr N(3) 80.1(3) yes
N(2) Cr N(4) 94.7(3) yes
N(3) Cr N(4) 94.2(3) yes
F(1) P F(2) 90.8(6) no
F(1) P F(3) 175(2) no
F(1) P F(4) 80.6(8) no
F(1) P F(5) 87.8(6) no
F(1) P F(6) 99(2) no
F(2) P F(3) 90.2(7) no
F(2) P F(4) 88.9(9) no
F(2) P F(5) 178.2(8) no
F(2) P F(6) 92.0(10) no
F(3) P F(4) 96.0(10) no
F(3) P F(5) 91.1(7) no
F(3) P F(6) 86.0(10) no
F(4) P F(5) 90.0(10) no
F(4) P F(6) 178.0(10) no
F(5) P F(6) 90.0(10) no
Cr N(1) C(1) 113.4(7) yes
Cr N(1) C(16) 110.7(7) yes
Cr N(1) C(17) 110.6(7) yes
C(1) N(1) C(16) 108.9(9) yes
C(1) N(1) C(17) 105.0(10) yes
C(16) N(1) C(17) 108.1(9) yes
Cr N(2) C(3) 116.3(7) yes
Cr N(2) C(4) 112.0(7) yes
Cr N(2) C(5) 106.3(7) yes
C(3) N(2) C(4) 108.8(9) yes
C(3) N(2) C(5) 106.3(9) yes
C(4) N(2) C(5) 106.9(9) yes
Cr N(3) C(6) 113.7(8) yes
Cr N(3) C(10) 127.1(7) yes
C(6) N(3) C(10) 119.2(9) yes
Cr N(4) C(11) 125.2(7) yes
Cr N(4) C(15) 116.8(7) yes
C(11) N(4) C(15) 117.9(9) yes
N(1) C(1) C(2) 116(2) yes
C(1) C(2) C(3) 114.0(10) yes
N(2) C(3) C(2) 114(2) yes
N(2) C(5) C(6) 109.6(9) yes
N(3) C(6) C(5) 117.0(10) yes
N(3) C(6) C(7) 122(2) yes
C(5) C(6) C(7) 121(2) yes
C(6) C(7) C(8) 117.0(10) yes
C(7) C(8) C(9) 121.0(10) yes
C(8) C(9) C(10) 119.0(10) yes
N(3) C(10) C(9) 122(2) yes
N(4) C(11) C(12) 124(2) yes
C(11) C(12) C(13) 119.0(10) yes
C(12) C(13) C(14) 119.0(10) yes
C(13) C(14) C(15) 118(2) yes
N(4) C(15) C(14) 124.0(10) yes
N(4) C(15) C(16) 117.1(9) yes
C(14) C(15) C(16) 118.5(9) yes
N(1) C(16) C(15) 112.2(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cr Cl(1) 2.313(3) yes
Cr Cl(2) 2.298(4) yes
Cr N(1) 2.148(9) yes
Cr N(2) 2.144(9) yes
Cr N(3) 2.090(10) yes
Cr N(4) 2.095(9) yes
P F(1) 1.57(2) no
P F(2) 1.499(9) no
P F(3) 1.510(10) no
P F(4) 1.550(10) no
P F(5) 1.48(2) no
P F(6) 1.440(10) no
N(1) C(1) 1.52(2) yes
N(1) C(16) 1.49(2) yes
N(1) C(17) 1.51(2) yes
N(2) C(3) 1.51(2) yes
N(2) C(4) 1.53(2) yes
N(2) C(5) 1.490(10) yes
N(3) C(6) 1.350(10) yes
N(3) C(10) 1.340(10) yes
N(4) C(11) 1.350(10) yes
N(4) C(15) 1.320(10) yes
C(1) C(2) 1.51(2) yes
C(2) C(3) 1.54(2) yes
C(5) C(6) 1.51(2) yes
C(6) C(7) 1.41(2) yes
C(7) C(8) 1.40(2) yes
C(8) C(9) 1.37(2) yes
C(9) C(10) 1.39(2) yes
C(11) C(12) 1.39(2) yes
C(12) C(13) 1.39(2) yes
C(13) C(14) 1.41(2) yes
C(14) C(15) 1.38(2) yes
C(15) C(16) 1.52(2) yes
