#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:59:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179224 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/46/4314637.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_4314637
loop_
_publ_author_name
'Tian-Hua Zhou'
'Fei-Yan Yi'
'Pei-Xin Li'
'Jiang-Gao Mao'
_publ_section_title
;
 Synthesis, Crystal Structures, and Luminescent Properties of Two Series'
 of New Lanthanide (III) Amino-Carboxylate-Phosphonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              905
_journal_page_last               915
_journal_paper_doi               10.1021/ic901621x
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C9 H14 Cl Er N O7 P'
_chemical_formula_sum            'C9 H14 Cl Er N O7 P'
_chemical_formula_weight         481.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   23.436(17)
_cell_length_b                   6.736(5)
_cell_length_c                   8.643(6)
_cell_measurement_reflns_used    3514
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4642
_cell_measurement_theta_min      2.5116
_cell_volume                     1364.4(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9291
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    6.492
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6023
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.752
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0290P)²+3.5640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                1482
_reflns_number_total             1644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901621x_si_001_6.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1364.5(17)
_cod_database_code               4314637
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.290975(9) 0.2500 0.65929(3) 0.01375(11) Uani 1 2 d S . .
Cl1 Cl 0.40582(6) 0.2500 0.56596(19) 0.0380(4) Uani 1 2 d S . .
P1 P 0.21027(5) 0.2500 1.02027(16) 0.0130(2) Uani 1 2 d S . .
N1 N 0.09998(19) 0.2500 1.1367(5) 0.0196(9) Uani 1 2 d S . .
H1B H 0.1085 0.3570 1.1924 0.023 Uiso 1 1 d R . .
C1 C 0.1338(2) 0.2500 0.9886(6) 0.0232(11) Uani 1 2 d S . .
H1A H 0.1235 0.1364 0.9300 0.028 Uiso 1 1 d R . .
C2 C 0.0378(2) 0.2500 1.0977(7) 0.0325(14) Uani 1 2 d S . .
H2A H 0.0298 0.1364 1.0367 0.039 Uiso 1 1 d R . .
C3 C -0.0022(2) 0.2500 1.2361(7) 0.0291(13) Uani 1 2 d S . .
C4 C -0.02265(18) 0.4273(8) 1.2943(6) 0.0356(10) Uani 1 1 d . . .
H4A H -0.0077 0.5487 1.2562 0.043 Uiso 1 1 d R . .
C5 C -0.06503(19) 0.4273(7) 1.4061(5) 0.0340(10) Uani 1 1 d . . .
H5A H -0.0796 0.5486 1.4456 0.041 Uiso 1 1 d R . .
C6 C -0.0863(2) 0.2500 1.4629(7) 0.0258(12) Uani 1 2 d S . .
C7 C -0.1316(2) 0.2500 1.5850(6) 0.0224(11) Uani 1 2 d S . .
O1 O 0.23395(18) 0.2500 0.8593(4) 0.0311(10) Uani 1 2 d S . .
O2 O 0.22424(12) 0.0673(4) 1.1141(3) 0.0262(6) Uani 1 1 d . . .
O3 O -0.15000(12) 0.4136(5) 1.6378(3) 0.0285(6) Uani 1 1 d . . .
O1W O 0.19539(19) 0.2500 0.5412(6) 0.0353(11) Uani 1 2 d S . .
H1WA H 0.1918 0.3516 0.4859 0.053 Uiso 1 1 d R . .
O2W O 0.2978(2) 0.2500 0.3733(5) 0.0414(12) Uani 1 2 d S . .
H2WA H 0.3158 0.3516 0.3449 0.062 Uiso 1 1 d R . .
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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O2 92.36(8) . 2_554 ?
O1 Er1 O2 92.36(8) . 8_665 ?
O2 Er1 O2 152.22(16) 2_554 8_665 ?
O1 Er1 O1W 76.78(17) . . ?
O2 Er1 O1W 77.24(8) 2_554 . ?
O2 Er1 O1W 77.24(8) 8_665 . ?
O1 Er1 O2W 146.01(16) . . ?
O2 Er1 O2W 80.43(8) 2_554 . ?
O2 Er1 O2W 80.43(8) 8_665 . ?
O1W Er1 O2W 69.23(16) . . ?
O1 Er1 O3 77.45(13) . 6_658 ?
O2 Er1 O3 130.10(11) 2_554 6_658 ?
O2 Er1 O3 77.60(11) 8_665 6_658 ?
O1W Er1 O3 142.88(11) . 6_658 ?
O2W Er1 O3 131.81(12) . 6_658 ?
O1 Er1 O3 77.45(13) . 4_557 ?
O2 Er1 O3 77.60(11) 2_554 4_557 ?
O2 Er1 O3 130.10(11) 8_665 4_557 ?
O1W Er1 O3 142.88(11) . 4_557 ?
O2W Er1 O3 131.81(12) . 4_557 ?
O3 Er1 O3 52.51(14) 6_658 4_557 ?
O1 Er1 Cl1 144.40(12) . . ?
O2 Er1 Cl1 95.98(8) 2_554 . ?
O2 Er1 Cl1 95.98(8) 8_665 . ?
O1W Er1 Cl1 138.83(13) . . ?
O2W Er1 Cl1 69.60(12) . . ?
O3 Er1 Cl1 70.74(8) 6_658 . ?
O3 Er1 Cl1 70.74(8) 4_557 . ?
O1 Er1 C7 77.09(17) . 6_658 ?
O2 Er1 C7 103.87(8) 2_554 6_658 ?
O2 Er1 C7 103.87(8) 8_665 6_658 ?
O1W Er1 C7 153.86(16) . 6_658 ?
O2W Er1 C7 136.91(16) . 6_658 ?
O3 Er1 C7 26.28(7) 6_658 6_658 ?
O3 Er1 C7 26.28(7) 4_557 6_658 ?
Cl1 Er1 C7 67.31(12) . 6_658 ?
O1 P1 O2 114.76(15) . 7_565 ?
O1 P1 O2 114.76(15) . . ?
O2 P1 O2 109.2(2) 7_565 . ?
O1 P1 C1 103.1(2) . . ?
O2 P1 C1 107.18(15) 7_565 . ?
O2 P1 C1 107.18(15) . . ?
C2 N1 C1 108.7(4) . . ?
C2 N1 H1B 109.8 . . ?
C1 N1 H1B 110.1 . . ?
N1 C1 P1 113.0(4) . . ?
N1 C1 H1A 108.7 . . ?
P1 C1 H1A 109.4 . . ?
N1 C2 C3 115.0(5) . . ?
N1 C2 H2A 108.6 . . ?
C3 C2 H2A 108.4 . . ?
C4 C3 C4 119.6(5) . 7_565 ?
C4 C3 C2 120.0(3) . . ?
C4 C3 C2 120.0(3) 7_565 . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 H4A 120.5 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5A 119.1 . . ?
C4 C5 H5A 120.6 . . ?
C5 C6 C5 119.2(5) 7_565 . ?
C5 C6 C7 120.4(3) 7_565 . ?
C5 C6 C7 120.4(3) . . ?
O3 C7 O3 120.7(5) . 7_565 ?
O3 C7 C6 119.6(2) . . ?
O3 C7 C6 119.6(2) 7_565 . ?
O3 C7 Er1 60.4(2) . 6_558 ?
O3 C7 Er1 60.4(2) 7_565 6_558 ?
C6 C7 Er1 174.2(4) . 6_558 ?
P1 O1 Er1 164.0(3) . . ?
P1 O2 Er1 148.35(19) . 2 ?
C7 O3 Er1 93.3(3) . 6_558 ?
Er1 O1W H1WA 109.1 . . ?
Er1 O2W H2WA 108.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.185(4) . ?
Er1 O2 2.202(3) 2_554 ?
Er1 O2 2.202(3) 8_665 ?
Er1 O1W 2.461(4) . ?
Er1 O2W 2.477(5) . ?
Er1 O3 2.491(3) 6_658 ?
Er1 O3 2.491(3) 4_557 ?
Er1 Cl1 2.810(2) . ?
Er1 C7 2.859(5) 6_658 ?
P1 O1 1.498(4) . ?
P1 O2 1.510(3) 7_565 ?
P1 O2 1.510(3) . ?
P1 C1 1.814(5) . ?
N1 C2 1.496(7) . ?
N1 C1 1.505(6) . ?
N1 H1B 0.8894 . ?
C1 H1A 0.9486 . ?
C2 C3 1.519(8) . ?
C2 H2A 0.9484 . ?
C3 C4 1.382(6) . ?
C3 C4 1.382(6) 7_565 ?
C4 C5 1.386(6) . ?
C4 H4A 0.9488 . ?
C5 C6 1.385(5) . ?
C5 H5A 0.9488 . ?
C6 C5 1.385(5) 7_565 ?
C6 C7 1.497(7) . ?
C7 O3 1.268(4) . ?
C7 O3 1.268(4) 7_565 ?
C7 Er1 2.859(5) 6_558 ?
O2 Er1 2.202(3) 2 ?
O3 Er1 2.491(3) 6_558 ?
O1W H1WA 0.8395 . ?
O2W H2WA 0.8412 . ?
