#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/31/2213111.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_2213111
loop_
_publ_author_name
'Liu, Jiu-Hui'
'Huang, Chun-Fang'
'Li, Mei'
_publ_section_title
Poly[(μ₃-isonicotinato-κ³N:O:O')(μ₄-tetraoxidochromato-κ⁵O:O':O',O'':O'')erbium(III)]
_journal_coeditor_code           BG2036
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1185
_journal_page_last               m1187
_journal_paper_doi               10.1107/S1600536807012536
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cr Er (C6 H4 N O2) O4]'
_chemical_formula_moiety         'C6 H4 Cr Er N O6'
_chemical_formula_sum            'C6 H4 Cr Er N O6'
_chemical_formula_weight         405.36
_chemical_name_systematic
;
Poly[μ₃-isonicotinato-κ³N:O:O')(μ₄-tetraoxidochromato-
κ⁵O:O':O',O'':O'')erbium(III)]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.636(3)
_cell_length_b                   6.980(3)
_cell_length_c                   18.980(8)
_cell_measurement_reflns_used    2778
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4487
_cell_measurement_theta_min      3.1095
_cell_volume                     879.1(7)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6991
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.723
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    3.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.989
_refine_diff_density_min         -2.341
_refine_ls_abs_structure_details 'Flack (1983), 811 Friedel pairs?'
_refine_ls_abs_structure_Flack   0.001(19)
_refine_ls_extinction_coef       0.0115(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0540P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                1879
_reflns_number_total             2010
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bg2036.cif
_cod_data_source_block           I
_cod_database_code               2213111
_cod_database_fobs_code          2213111
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Er Er 0.38401(5) 0.85657(4) 0.224560(15) 0.00880(13) Uani d . 1
N N 0.7392(11) 0.5412(11) -0.1047(3) 0.0176(14) Uani d . 1
O O1 0.5369(9) 0.6943(8) 0.1353(3) 0.0211(13) Uani d . 1
O O2 0.6454(8) 0.3963(8) 0.1558(3) 0.0152(12) Uani d . 1
C C1 0.6074(13) 0.5369(11) 0.1162(3) 0.0126(14) Uani d . 1
C C2 0.6460(12) 0.5168(11) 0.0372(4) 0.0135(16) Uani d . 1
C C6 0.8066(13) 0.4175(12) 0.0107(4) 0.0193(17) Uani d . 1
H H6A 0.8845 0.3397 0.0397 0.023 Uiso calc R 1
C C5 0.8506(14) 0.4355(12) -0.0605(4) 0.0205(19) Uani d . 1
H H5A 0.9624 0.3714 -0.0783 0.025 Uiso calc R 1
C C3 0.5238(13) 0.6172(12) -0.0079(4) 0.0206(18) Uani d . 1
H H3A 0.4102 0.6807 0.0088 0.025 Uiso calc R 1
C C4 0.5732(12) 0.6223(13) -0.0788(4) 0.0198(18) Uani d . 1
H H4A 0.4867 0.6850 -0.1097 0.024 Uiso calc R 1
Cr Cr 0.83053(17) 0.87719(16) 0.27879(6) 0.0095(2) Uani d . 1
O O3 0.6846(8) 0.6817(7) 0.2757(3) 0.0150(10) Uani d . 1
O O4 0.6785(9) 1.0422(8) 0.2393(3) 0.0142(11) Uani d . 1
O O5 1.0419(8) 0.8475(9) 0.2360(3) 0.0175(11) Uani d . 1
O O6 0.8740(10) 0.9390(9) 0.3579(3) 0.0252(13) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Er O5 . 1_455 120.0(2)
O1 Er O2 . 3_655 146.5(2)
O5 Er O2 1_455 3_655 79.91(19)
O1 Er O3 . 3_655 125.0(2)
O5 Er O3 1_455 3_655 80.3(2)
O2 Er O3 3_655 3_655 82.4(2)
O1 Er O4 . 3_645 80.2(2)
O5 Er O4 1_455 3_645 76.7(2)
O2 Er O4 3_655 3_645 78.92(18)
O3 Er O4 3_655 3_645 152.45(19)
O1 Er O4 . . 89.6(2)
O5 Er O4 1_455 . 145.8(2)
O2 Er O4 3_655 . 83.50(18)
O3 Er O4 3_655 . 67.98(18)
O4 Er O4 3_645 . 128.87(13)
O1 Er O3 . . 72.22(19)
O5 Er O3 1_455 . 137.22(19)
O2 Er O3 3_655 . 75.27(19)
O3 Er O3 3_655 . 128.93(14)
O4 Er O3 3_645 . 64.82(18)
O4 Er O3 . . 64.35(17)
O1 Er N . 4_465 69.3(2)
O5 Er N 1_455 4_465 73.7(2)
O2 Er N 3_655 4_465 144.1(2)
O3 Er N 3_655 4_465 69.7(2)
O4 Er N 3_645 4_465 117.0(2)
O4 Er N . 4_465 105.2(2)
O3 Er N . 4_465 140.1(2)
O1 Er Cr . . 81.16(16)
O5 Er Cr 1_455 . 155.37(14)
O2 Er Cr 3_655 . 75.54(13)
O3 Er Cr 3_655 . 98.13(13)
O4 Er Cr 3_645 . 96.57(14)
O4 Er Cr . . 32.34(13)
O3 Er Cr . . 32.11(11)
N Er Cr 4_465 . 129.06(16)
O1 Er Er . 3_655 116.72(15)
O5 Er Er 1_455 3_655 112.99(15)
O2 Er Er 3_655 3_655 71.55(13)
O3 Er Er 3_655 3_655 37.61(13)
O4 Er Er 3_645 3_655 146.15(14)
O4 Er Er . 3_655 32.91(13)
O3 Er Er . 3_655 91.45(12)
N Er Er 4_465 3_655 96.73(17)
Cr Er Er . 3_655 60.64(2)
O1 Er Er . 3_645 64.35(14)
O5 Er Er 1_455 3_645 109.95(15)
O2 Er Er 3_655 3_645 84.11(14)
O3 Er Er 3_655 3_645 161.28(14)
O4 Er Er 3_645 3_645 33.31(14)
O4 Er Er . 3_645 97.69(13)
O3 Er Er . 3_645 33.91(11)
N Er Er 4_465 3_645 127.57(16)
Cr Er Er . 3_645 65.86(3)
Er Er Er 3_655 3_645 124.99(3)
C4 N C5 . . 117.4(7)
C4 N Er . 4_565 121.2(5)
C5 N Er . 4_565 120.0(5)
C1 O1 Er . . 145.2(5)
C1 O2 Er . 3_645 131.7(5)
O1 C1 O2 . . 126.0(6)
O1 C1 C2 . . 115.4(7)
O2 C1 C2 . . 118.6(6)
C6 C2 C3 . . 119.4(7)
C6 C2 C1 . . 122.6(7)
C3 C2 C1 . . 117.7(7)
C2 C6 C5 . . 118.4(7)
C2 C6 H6A . . 120.8
C5 C6 H6A . . 120.8
N C5 C6 . . 122.9(8)
N C5 H5A . . 118.6
C6 C5 H5A . . 118.6
C2 C3 C4 . . 118.6(7)
C2 C3 H3A . . 120.7
C4 C3 H3A . . 120.7
N C4 C3 . . 122.9(7)
N C4 H4A . . 118.5
C3 C4 H4A . . 118.5
O6 Cr O5 . . 110.4(3)
O6 Cr O3 . . 111.1(3)
O5 Cr O3 . . 112.1(3)
O6 Cr O4 . . 109.8(3)
O5 Cr O4 . . 112.0(3)
O3 Cr O4 . . 101.1(3)
O6 Cr Er . . 119.6(2)
O5 Cr Er . . 129.9(2)
O3 Cr Er . . 53.51(18)
O4 Cr Er . . 47.82(19)
Cr O3 Er . 3_645 155.9(3)
Cr O3 Er . . 94.4(2)
Er O3 Er 3_645 . 108.5(2)
Cr O4 Er . 3_655 127.6(3)
Cr O4 Er . . 99.8(2)
Er O4 Er 3_655 . 113.8(2)
Cr O5 Er . 1_655 153.9(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Er O1 . 2.277(5) yes
Er O5 1_455 2.282(5) yes
Er O2 3_655 2.297(5) yes
Er O3 3_655 2.315(5) yes
Er O4 3_645 2.336(6) yes
Er O4 . 2.362(6) yes
Er O3 . 2.532(5) yes
Er N 4_465 2.571(6) yes
Er Cr . 3.1400(17) ?
Er Er 3_655 3.9346(13) ?
Er Er 3_645 3.9346(13) ?
N C4 . 1.332(10) ?
N C5 . 1.339(10) ?
N Er 4_565 2.571(6) ?
O1 C1 . 1.248(9) ?
O2 C1 . 1.261(9) ?
C1 C2 . 1.528(9) ?
C2 C6 . 1.367(11) ?
C2 C3 . 1.371(11) ?
C6 C5 . 1.388(11) ?
C6 H6A . 0.9300 ?
C5 H5A . 0.9300 ?
C3 C4 . 1.386(10) ?
C3 H3A . 0.9300 ?
C4 H4A . 0.9300 ?
Cr O6 . 1.589(6) ?
Cr O5 . 1.634(5) ?
Cr O3 . 1.674(5) ?
Cr O4 . 1.705(5) ?
