#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:30:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179582 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/47/4504757.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_4504757
loop_
_publ_author_name
'Ying, Shao-Ming'
'Mao, Jiang-Gao'
_publ_section_title
;
 Introducing a Second Ligand:  New Route to Luminescent Lanthanide
 Polyphosphonates
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              964
_journal_paper_doi               10.1021/cg050554j
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C12 H34 N2 Nd2 O26 P4'
_chemical_formula_weight         1034.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.749(2)
_cell_angle_beta                 98.6680(10)
_cell_angle_gamma                110.262(2)
_cell_formula_units_Z            1
_cell_length_a                   9.5478(9)
_cell_length_b                   9.7290(9)
_cell_length_c                   9.7786(10)
_cell_measurement_temperature    293(2)
_cell_volume                     783.61(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'narrow frame method'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6119
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.29
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    3.584
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0099P)²+1.8562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                3157
_reflns_number_total             3533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050554jsi20051016_094735.cif
_cod_data_source_block           Nd-ox-l
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504757
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Nd1 Nd 0.58819(3) 0.72642(3) 0.81599(3) 0.01323(7) Uani 1 1 d .
P1 P 0.23784(14) 0.96710(14) 0.34727(14) 0.0191(3) Uani 1 1 d .
P2 P 0.25790(13) 0.48805(13) 0.48207(12) 0.0128(2) Uani 1 1 d .
N1 N 0.2573(4) 0.6680(4) 0.3054(4) 0.0162(8) Uani 1 1 d .
H01A H 0.3151 0.6165 0.2695 0.019 Uiso 1 1 calc R
C1 C 0.0952(5) 0.5701(5) 0.2087(5) 0.0209(10) Uani 1 1 d .
H1A H 0.0269 0.6156 0.2472 0.025 Uiso 1 1 calc R
H1B H 0.0621 0.4652 0.2118 0.025 Uiso 1 1 calc R
C2 C 0.0796(5) 0.5582(6) 0.0481(5) 0.0263(11) Uani 1 1 d .
H2A H 0.0982 0.6607 0.0424 0.032 Uiso 1 1 calc R
H2B H 0.1568 0.5254 0.0127 0.032 Uiso 1 1 calc R
C3 C 0.3288(5) 0.8293(5) 0.2971(5) 0.0183(10) Uani 1 1 d .
H3A H 0.3345 0.8141 0.1960 0.022 Uiso 1 1 calc R
H3B H 0.4349 0.8807 0.3604 0.022 Uiso 1 1 calc R
C4 C 0.2723(5) 0.6745(5) 0.4633(5) 0.0183(9) Uani 1 1 d .
H4A H 0.1912 0.7007 0.4974 0.022 Uiso 1 1 calc R
H4B H 0.3717 0.7576 0.5267 0.022 Uiso 1 1 calc R
C5 C 0.5339(5) 0.4460(5) 0.9563(5) 0.0178(10) Uani 1 1 d .
C6 C 0.5807(5) 1.0393(5) 1.0590(5) 0.0151(9) Uani 1 1 d .
O1 O 0.5855(4) 0.4839(4) 0.8544(4) 0.0223(7) Uani 1 1 d .
O2 O 0.5353(4) 0.3334(4) 0.9916(4) 0.0264(8) Uani 1 1 d .
O3 O 0.6767(3) 0.9807(4) 1.0285(4) 0.0231(7) Uani 1 1 d .
O4 O 0.6034(4) 1.1529(4) 1.1717(4) 0.0230(7) Uani 1 1 d .
O11 O 0.3373(4) 1.1070(4) 0.3179(4) 0.0285(8) Uani 1 1 d .
O12 O 0.2657(5) 1.0040(4) 0.5180(4) 0.0361(9) Uani 1 1 d .
H12A H 0.2468 1.0800 0.5559 0.054 Uiso 1 1 calc R
O13 O 0.0679(4) 0.8960(4) 0.2655(4) 0.0347(9) Uani 1 1 d .
O21 O 0.3494(3) 0.5312(4) 0.6386(3) 0.0189(7) Uani 1 1 d .
O22 O 0.0837(3) 0.3886(4) 0.4665(4) 0.0230(7) Uani 1 1 d .
H22A H 0.0497 0.3073 0.3929 0.035 Uiso 1 1 calc R
O23 O 0.3083(4) 0.4060(4) 0.3579(3) 0.0197(7) Uani 1 1 d .
O1W O 0.8662(5) 0.7988(5) 0.9549(5) 0.0353(10) Uani 1 1 d .
O2W O -0.0414(5) 0.1251(5) 0.2348(5) 0.0342(9) Uani 1 1 d .
O3W O 0.2231(6) 1.2354(6) 0.6941(5) 0.0385(11) Uani 1 1 d .
H1WB H 0.908(6) 0.821(7) 1.025(6) 0.022(18) Uiso 1 1 d .
H1WA H 0.926(11) 0.808(11) 0.887(11) 0.14(4) Uiso 1 1 d .
H2WA H -0.149(8) 0.080(8) 0.187(7) 0.06(2) Uiso 1 1 d .
H2WB H -0.021(10) 0.066(10) 0.263(10) 0.10(3) Uiso 1 1 d .
H3WA H 0.241(8) 1.298(8) 0.670(8) 0.06(3) Uiso 1 1 d .
H3WB H 0.118(8) 1.198(8) 0.686(7) 0.06(2) Uiso 1 1 d .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
O11 Nd1 O23 76.70(11) 2_676 2_666
O11 Nd1 O21 98.68(11) 2_676 .
O23 Nd1 O21 81.16(11) 2_666 .
O11 Nd1 O2 148.75(11) 2_676 2_667
O23 Nd1 O2 134.45(10) 2_666 2_667
O21 Nd1 O2 86.40(11) . 2_667
O11 Nd1 O1 145.88(11) 2_676 .
O23 Nd1 O1 69.26(10) 2_666 .
O21 Nd1 O1 78.80(11) . .
O2 Nd1 O1 65.36(10) 2_667 .
O11 Nd1 O4 78.25(11) 2_676 2_677
O23 Nd1 O4 141.07(11) 2_666 2_677
O21 Nd1 O4 73.71(11) . 2_677
O2 Nd1 O4 73.64(11) 2_667 2_677
O1 Nd1 O4 131.48(11) . 2_677
O11 Nd1 O3 83.02(12) 2_676 .
O23 Nd1 O3 138.87(10) 2_666 .
O21 Nd1 O3 137.72(10) . .
O2 Nd1 O3 73.08(11) 2_667 .
O1 Nd1 O3 121.75(11) . .
O4 Nd1 O3 65.25(10) 2_677 .
O11 Nd1 O1W 93.87(14) 2_676 .
O23 Nd1 O1W 73.87(13) 2_666 .
O21 Nd1 O1W 148.59(13) . .
O2 Nd1 O1W 97.57(14) 2_667 .
O1 Nd1 O1W 74.77(13) . .
O4 Nd1 O1W 137.35(13) 2_677 .
O3 Nd1 O1W 72.23(12) . .
O11 P1 O13 115.2(2) . .
O11 P1 O12 110.9(2) . .
O13 P1 O12 112.4(2) . .
O11 P1 C3 103.4(2) . .
O13 P1 C3 112.6(2) . .
O12 P1 C3 101.2(2) . .
O23 P2 O21 118.07(18) . .
O23 P2 O22 110.24(18) . .
O21 P2 O22 107.55(18) . .
O23 P2 C4 106.81(19) . .
O21 P2 C4 105.85(19) . .
O22 P2 C4 107.8(2) . .
C1 N1 C4 111.9(3) . .
C1 N1 C3 114.3(3) . .
C4 N1 C3 112.5(3) . .
N1 C1 C2 112.5(4) . .
C2 C2 C1 110.3(5) 2_565 .
N1 C3 P1 119.8(3) . .
N1 C4 P2 112.8(3) . .
O2 C5 O1 126.2(4) . .
O2 C5 C5 118.6(5) . 2_667
O1 C5 C5 115.2(5) . 2_667
O4 C6 O3 126.5(4) . .
O4 C6 C6 117.7(5) . 2_677
O3 C6 C6 115.8(5) . 2_677
C5 O1 Nd1 120.5(3) . .
C5 O2 Nd1 120.0(3) . 2_667
C6 O3 Nd1 119.8(3) . .
C6 O4 Nd1 119.7(3) . 2_677
P1 O11 Nd1 157.1(2) . 2_676
P2 O21 Nd1 139.64(18) . .
P2 O23 Nd1 172.6(2) . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O11 2.356(3) 2_676
Nd1 O23 2.378(3) 2_666
Nd1 O21 2.392(3) .
Nd1 O2 2.469(3) 2_667
Nd1 O1 2.487(3) .
Nd1 O4 2.492(3) 2_677
Nd1 O3 2.493(3) .
Nd1 O1W 2.541(4) .
P1 O11 1.500(3) .
P1 O13 1.504(4) .
P1 O12 1.562(4) .
P1 C3 1.830(5) .
P2 O23 1.492(3) .
P2 O21 1.501(3) .
P2 O22 1.565(3) .
P2 C4 1.836(4) .
N1 C1 1.489(5) .
N1 C4 1.510(5) .
N1 C3 1.511(5) .
C1 C2 1.521(6) .
C2 C2 1.497(9) 2_565
C5 O2 1.243(5) .
C5 O1 1.267(5) .
C5 C5 1.540(8) 2_667
C6 O4 1.242(5) .
C6 O3 1.265(5) .
C6 C6 1.558(8) 2_677
O2 Nd1 2.469(3) 2_667
O4 Nd1 2.492(3) 2_677
O11 Nd1 2.356(3) 2_676
O23 Nd1 2.378(3) 2_666
