#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003573.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_2003573
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         1995
_journal_page_first    	1125
_journal_page_last    	1128
_publ_section_title
;
 Bis(phthalocyaninato)erbium (\a1 phase)
;
_chemical_formula_sum    	'C64 H32 Er N16'
_chemical_formula_structural    	'Er(C32 H16 N8)2'
_chemical_formula_weight    	1192.32
_space_group_IT_number           126
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_[local]_cod_cif_authors_sg_H-M  'P 4/n n c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y+1/2, z'
    'x, -y+1/2, -z+1/2'
    '-x+1/2, y, -z+1/2'
    '-y+1/2, -x+1/2, -z+1/2'
    'y, x, -z+1/2'
    'y, -x+1/2, z'
    '-y+1/2, x, z'
    '-x, -y, -z'
    'x-1/2, y-1/2, -z'
    '-x, y-1/2, z-1/2'
    'x-1/2, -y, z-1/2'
    'y-1/2, x-1/2, z-1/2'
    '-y, -x, z-1/2'
    '-y, x-1/2, -z'
    'y-1/2, -x, -z'
_cell_length_a    	19.907(5)
_cell_length_b    	19.907(5)
_cell_length_c    	6.430(5)
_cell_angle_alpha    	90.00
_cell_angle_beta    	90.00
_cell_angle_gamma    	90.00
_cell_volume    	2548.1(22)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.554
_exptl_crystal_density_meas    	?
_exptl_crystal_density_method    	?
_diffrn_radiation_type    	MoK\a
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	8.00
_cell_measurement_theta_max    	17.00
_exptl_absorpt_coefficient_mu    	1.709
_cell_measurement_temperature    	293(2)
_exptl_crystal_description    	prismatic
_exptl_crystal_size_max    	0.3
_exptl_crystal_size_mid    	0.3
_exptl_crystal_size_min    	0.1
_exptl_crystal_colour    	black
_chemical_compound_source    	?
_diffrn_measurement_device
;
Enraf-Nonius CAD4-Turbo four-circle
;
_diffrn_measurement_method    	\w
_exptl_absorpt_correction_type    	'empirical, \y scans'
_exptl_absorpt_correction_T_min    	0.96
_exptl_absorpt_correction_T_max    	0.99
_diffrn_reflns_number    	2288
_reflns_number_total    	605
_reflns_number_observed    	462
_reflns_observed_criterion    	'>2sigma(I)'
_diffrn_reflns_av_R_equivalents    	0.0315
_diffrn_reflns_theta_max    	20.00
_diffrn_reflns_limit_h_min    	-19
_diffrn_reflns_limit_h_max    	19
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	19
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	6
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	300
_diffrn_standards_interval_time    	250
_diffrn_standards_decay_%    	10
_refine_ls_structure_factor_coef    	Fsqd
_refine_ls_R_factor_obs    	0.0478
_refine_ls_wR_factor_obs    	0.1831
_refine_ls_wR_factor_all    	0.2013
_refine_ls_goodness_of_fit_obs    	1.370
_refine_ls_goodness_of_fit_all    	1.274
_refine_ls_number_reflns    	604
_refine_ls_number_parameters    	94
_refine_ls_hydrogen_treatment    	'H atoms refined using a riding model'
_refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.1055P)^2^+37.1169P]'
_refine_ls_shift/esd_max    	0.000
_refine_diff_density_max    	1.625
_refine_diff_density_min    	-.368
_refine_ls_extinction_method    	none
_refine_ls_extinction_coef    	?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_source
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0033 .0016
    'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0061 .0033
    'Er' 'Er' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -.2586 4.9
    'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0000 .0000
loop_
    _atom_site_label
    _atom_site_occupancy
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Er 1 0.2500 0.2500 0.7500 0.0311(8)
    N1 1 0.2851(6) 0.3432(6) 0.9631(17) 0.036(3)
    N2 1 0.1808(6) 0.4047(6) 0.9883(22) 0.042(3)
    C1 1 0.2479(9) 0.4002(7) 0.9824(22) 0.039(4)
    C2 1 0.2890(7) 0.4583(7) 1.0024(26) 0.038(4)
    C3 1 0.2766(9) 0.5243(8) 1.0124(27) 0.053(5)
    H3 1 0.2330(9) 0.5411(8) 1.0086(27) 0.043(21)
    C4 1 0.3322(9) 0.5666(9) 1.0289(32) 0.066(6)
    H4 1 0.3251(9) 0.6127(9) 1.0373(32) 0.043(21)
    C5 1 0.3963(9) 0.5434(8) 1.0333(31) 0.063(5)
    H5 1 0.4321(9) 0.5733(8) 1.0451(31) 0.043(21)
    C6 1 0.4077(9) 0.4774(8) 1.0206(29) 0.056(5)
    H6 1 0.4515(9) 0.4610(8) 1.0221(29) 0.043(21)
    C7 1 0.3546(7) 0.4338(7) 1.0054(24) 0.040(4)
    C8 1 0.3502(8) 0.3605(8) 0.9846(21) 0.040(4)
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_22
    _atom_site_aniso_U_23
    _atom_site_aniso_U_33
    Er 0.0346(9) 0.000 0.000 0.0346(9) 0.000 0.0240(11)
    N1 0.048(8) -0.005(7) 0.000(7) 0.034(7) -0.003(7) 0.026(7)
    N2 0.049(9) -0.001(7) 0.002(8) 0.031(8) -0.007(7) 0.046(9)
    C1 0.044(10) 0.011(9) 0.007(10) 0.050(10) -0.002(8) 0.024(8)
    C2 0.043(10) -0.007(8) -0.002(9) 0.031(10) -0.002(8) 0.041(9)
    C3 0.066(11) 0.013(9) 0.002(10) 0.043(11) -0.005(10) 0.051(10)
    C4 0.079(14) -0.009(11) 0.008(13) 0.038(10) -0.010(11) 0.081(14)
    C5 0.064(13) -0.009(10) -0.003(12) 0.040(12) -0.006(11) 0.083(14)
    C6 0.058(12) 0.006(10) 0.005(10) 0.052(12) -0.001(11) 0.059(12)
    C7 0.043(10) -0.017(9) 0.000(9) 0.041(9) -0.007(8) 0.034(9)
    C8 0.047(11) -0.025(9) -0.003(8) 0.059(12) 0.000(8) 0.015(8)
_cod_database_code 2003573