#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003487.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003487
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         1995
_journal_page_first    	873
_journal_page_last    	876
_publ_section_title
;
The 7,7,8,8-Tetracyanoquinodimethane Salt of
(C-meso-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane)nickel(II),
[Ni(C-meso-Me~6~[14]aneN~4~)](TCNQ)~2~
;
_chemical_formula_moiety    	'C40 H44 N12 Ni1'
_chemical_formula_sum            'C40 H44 N12 Ni'
_[local]_cod_chemical_formula_sum_orig 'C40 H44 N12 Ni1'
_chemical_formula_weight    	751.59
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	8.186(1)
_cell_length_b    	11.107(1)
_cell_length_c    	11.515(2)
_cell_angle_alpha    	80.28(1)
_cell_angle_beta    	76.36(3)
_cell_angle_gamma    	68.73(1)
_cell_volume    	944.1(3)
_cell_formula_units_Z    	1
_exptl_crystal_density_diffrn    	1.32
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	12
_cell_measurement_theta_max    	18
_exptl_absorpt_coefficient_mu    	0.550
_cell_measurement_temperature    	293
_exptl_crystal_description    	'orthorhombic'
_exptl_crystal_size_max    	0.4
_exptl_crystal_size_mid    	0.2
_exptl_crystal_size_min    	0.2
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'purple'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'empirical (\y scan)'
_exptl_absorpt_correction_T_min    	0.94
_exptl_absorpt_correction_T_max    	0.98
_diffrn_reflns_number    	3445
_reflns_number_total    	2501
_reflns_number_observed    	2471
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	0.025
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	9
_diffrn_reflns_limit_k_min    	-13
_diffrn_reflns_limit_k_max    	13
_diffrn_reflns_limit_l_min    	-13
_diffrn_reflns_limit_l_max    	13
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	120
_diffrn_standards_decay_%    	none
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.042
_refine_ls_wR_factor_obs    	0.042
_refine_ls_goodness_of_fit_obs    	1.7
_refine_ls_number_reflns    	2471
_refine_ls_number_parameters    	242
_refine_ls_hydrogen_treatment    	'Riding model for H atoms'
_refine_ls_weighting_scheme    	'unit'
_refine_ls_shift/esd_max    	0.1
_refine_diff_density_max    	0.48
_refine_diff_density_min    	-0.62
_refine_ls_extinction_method    	?
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Ni .0 .0 .0 0.0249(3)
    N(1) -.0032(3) .0174(3) -.1710(2) .0249(3)
    N(2) .0725(4) .1537(3) -.0325(2) .0323(9)
    N(3) .7031(5) .3219(4) .0812(4) .0762(10)
    N(4) .1361(5) .5213(4) .2142(3) .0684(10)
    N(5) .9447(5) .7170(4) .5432(4) .0678(10)
    N(6) .3732(5) .8955(4) .6802(4) .0756(10)
    C(1) -.1343(5) -.1485(4) -.1692(3) .0588(10)
    C(2) -.1485(5) -.0071(3) -.2129(3) .0414(10)
    C(3) -.3290(5) .0901(4) -.1635(4) .0608(11)
    C(4) -.1142(6) .0045(4) -.3504(3) .0540(10)
    C(5) .0177(5) .1436(4) -.2253(3) .0540(10)
    C(6) .1416(5) .1671(4) -.1637(3) .0510(10)
    C(7) .1949(5) .1736(4) .0318(3) 0.0555(10)
    C(8) .2010(7) .3129(4) .0047(4) 0.1029(11)
    C(9) .5056(4) .5348(3) .3079(3) 0.0323(10)
    C(10) .3680(4) .6129(3) .3939(4) 0.0332(10)
    C(11) .4060(4) .6754(3) .4688(3) 0.0330(10)
    C(12) .5835(4) .6671(3) .4684(3) 0.0326(10)
    C(13) .7220(4) .5871(3) .3838(3) 0.0355(10)
    C(14) .6841(4) .5246(3) .3086(3) 0.0336(10)
    C(15) .4615(4) .4724(3) .2290(3) 0.0389(10)
    C(16) .5945(5) .3899(4) .1460(4) 0.0506(10)
    C(17) .2830(5) .4976(4) .2209(3) 0.0464(10)
    C(18) .6226(4) .7344(3) .5457(3) 0.0390(10)
    C(19) .8001(5) .7248(4) .5455(3) 0.0464(10)
    C(20) .4853(5) .8232(4) .6214(4) 0.0511(10)
    H(N1) .1090(3) -.0651(3) -.2033(2) ?
    H(1B) -.0748(5) -.2263(4) -.2272(3) ?
    H(N2) -.0494(4) .2270(3) .0044(2) ?
    H(3A) -.4334(5) .0727(4) -.1933(4) ?
    H(3B) -.3296(5) .1874(4) -.1955(4) ?
    H(3C) -.3516(5) .0791(4) -.0666(4) ?
    H(4A) -.1234(6) .1031(4) -.3843(3) ?
    H(4B) -.2129(6) -.0205(4) -.3797(3) ?
    H(4C) .0175(6) -.0605(4) -.3842(3) ?
    H(5A) -.1101(5) .2204(4) -.2124(3) ?
    H(5B) .0723(5) .1391(4) -.3201(3) ?
    H(6A) .2736(5) .0969(4) -.1856(3) ?
    H(6B) .1469(5) .2637(4) -.1911(3) ?
    H(8A) .2919(7) .3236(4) .0534(4) ?
    H(8B) .0689(7) .3809(4) .0323(4) ?
    H(8C) .2458(7) .3319(4) -.0904(4) ?
    H(10) .2472(4) .6047(3) .3789(3) ?
    H(11) .3275(4) .7384(3) .5385(3) ?
    H(13) .8430(4) .5941(3) .3997(3) ?
    H(14) .7631(4) .4606(3) .2398(3) ?