#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:44:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180094 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/40/7054075.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_7054075
loop_
_publ_author_name
'Zhang, Chunjing'
'Chen, Yanyan'
'Ma, Huiyuan'
'Yu, Tingting'
'Liu, Bo'
'Pang, Haijun'
_publ_section_title
;
 Synthesis and structural characterization of 3d--4f heterometallic
 coordination polymers: from cluster to chain
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1364
_journal_paper_doi               10.1039/c3nj41064a
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C16 H38 Mn Na2 Nd2 O24'
_chemical_formula_weight         1003.85
_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                111.477(1)
_cell_angle_beta                 107.859(1)
_cell_angle_gamma                93.506(1)
_cell_formula_units_Z            1
_cell_length_a                   8.255(1)
_cell_length_b                   10.394(1)
_cell_length_c                   11.550(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     860.78(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7357
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.442
_exptl_absorpt_correction_T_max  0.618
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             479.0
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.900
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0417P)²+1.0799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                3656
_reflns_number_total             4264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj41064a.txt
_cod_data_source_block           yy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7054075
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 -0.08449(3) 0.08088(2) -0.33222(2) 0.01878(7) Uani 1 1 d .
Mn1 Mn 0.0000 0.0000 0.0000 0.01991(17) Uani 1 2 d S
O8 O 0.1444(4) 0.2254(3) -0.1302(3) 0.0376(8) Uani 1 1 d .
O7 O -0.1735(4) 0.0509(3) -0.1548(3) 0.0272(6) Uani 1 1 d .
O6 O 0.1121(4) 0.1303(3) -0.4346(3) 0.0316(7) Uani 1 1 d .
O5 O 0.1043(4) -0.0810(3) -0.2904(3) 0.0315(7) Uani 1 1 d .
O4W O -0.2859(4) 0.1098(4) -0.5299(3) 0.0339(7) Uani 1 1 d .
O4 O -0.3841(4) 0.0825(4) -0.3043(3) 0.0362(8) Uani 1 1 d .
C8 C 0.1010(5) -0.1771(4) -0.2483(4) 0.0250(8) Uani 1 1 d .
C7 C -0.4467(7) 0.0610(7) -0.1221(6) 0.0476(14) Uani 1 1 d .
H7A H -0.5586 0.0762 -0.1657 0.071 Uiso 1 1 calc R
H7B H -0.3967 0.1332 -0.0335 0.071 Uiso 1 1 calc R
H7C H -0.4593 -0.0296 -0.1181 0.071 Uiso 1 1 calc R
C6 C 0.2314(6) 0.2060(4) -0.4418(4) 0.0276(9) Uani 1 1 d .
C5 C 0.3247(8) 0.3427(6) -0.3314(6) 0.0557(16) Uani 1 1 d .
H5A H 0.3283 0.3393 -0.2487 0.084 Uiso 1 1 calc R
H5B H 0.2656 0.4159 -0.3441 0.084 Uiso 1 1 calc R
H5C H 0.4409 0.3618 -0.3296 0.084 Uiso 1 1 calc R
O2 O 0.2116(4) 0.1689(3) 0.0444(3) 0.0315(7) Uani 1 1 d .
O1 O 0.0667(4) -0.1662(3) -0.1473(3) 0.0325(7) Uani 1 1 d .
C4 C 0.2340(5) 0.2462(4) -0.0136(4) 0.0246(8) Uani 1 1 d .
O3W O -0.1113(5) 0.3328(4) -0.2606(4) 0.0569(11) Uani 1 1 d .
C3 C 0.3776(7) 0.3744(5) 0.0617(5) 0.0478(14) Uani 1 1 d .
H3A H 0.4191 0.3956 0.0004 0.072 Uiso 1 1 calc R
H3B H 0.4709 0.3563 0.1239 0.072 Uiso 1 1 calc R
H3C H 0.3344 0.4530 0.1089 0.072 Uiso 1 1 calc R
C2 C 0.1436(11) -0.3134(6) -0.3231(7) 0.069(2) Uani 1 1 d .
H2A H 0.2669 -0.3074 -0.2910 0.104 Uiso 1 1 calc R
H2B H 0.1037 -0.3325 -0.4161 0.104 Uiso 1 1 calc R
H2C H 0.0875 -0.3881 -0.3102 0.104 Uiso 1 1 calc R
C1 C -0.3311(5) 0.0659(4) -0.1982(4) 0.0245(8) Uani 1 1 d .
O2W O 0.0917(6) 0.5991(4) -0.0666(4) 0.0617(12) Uani 1 1 d .
O1W O -0.3045(6) 0.4436(4) -0.4208(4) 0.0610(12) Uani 1 1 d .
O3 O 0.2732(4) 0.1606(3) -0.5438(3) 0.0372(8) Uani 1 1 d .
Na1 Na 0.3935(5) 0.2945(4) -0.6744(4) 0.0936(10) Uani 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
Na Na 0.0362 0.0249 '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
O8 Nd1 O6 83.94(12) . .
O8 Nd1 O5 76.32(12) . .
O6 Nd1 O5 83.01(11) . .
O8 Nd1 O3W 68.68(12) . .
O6 Nd1 O3W 87.69(14) . .
O5 Nd1 O3W 144.52(12) . .
O8 Nd1 O7 75.26(11) . .
O6 Nd1 O7 157.04(10) . .
O5 Nd1 O7 82.71(10) . .
O3W Nd1 O7 93.61(13) . .
O8 Nd1 O3 142.67(11) . 2_554
O6 Nd1 O3 114.35(10) . 2_554
O5 Nd1 O3 74.25(12) . 2_554
O3W Nd1 O3 139.78(13) . 2_554
O7 Nd1 O3 78.69(10) . 2_554
O8 Nd1 O4W 137.30(11) . .
O6 Nd1 O4W 77.87(11) . .
O5 Nd1 O4W 137.61(11) . .
O3W Nd1 O4W 72.26(12) . .
O7 Nd1 O4W 124.32(11) . .
O3 Nd1 O4W 79.80(11) 2_554 .
O8 Nd1 O4 111.70(12) . .
O6 Nd1 O4 150.20(10) . .
O5 Nd1 O4 124.45(10) . .
O3W Nd1 O4 75.73(13) . .
O7 Nd1 O4 50.77(9) . .
O3 Nd1 O4 68.88(11) 2_554 .
O4W Nd1 O4 73.59(10) . .
O8 Nd1 O6 136.24(12) . 2_554
O6 Nd1 O6 65.37(11) . 2_554
O5 Nd1 O6 69.90(11) . 2_554
O3W Nd1 O6 135.31(12) . 2_554
O7 Nd1 O6 125.22(10) . 2_554
O3 Nd1 O6 49.01(9) 2_554 2_554
O4W Nd1 O6 67.76(11) . 2_554
O4 Nd1 O6 110.14(10) . 2_554
O8 Nd1 C1 93.46(13) . .
O6 Nd1 C1 171.12(11) . .
O5 Nd1 C1 104.67(11) . .
O3W Nd1 C1 83.46(14) . .
O7 Nd1 C1 25.71(10) . .
O3 Nd1 C1 72.62(11) 2_554 .
O4W Nd1 C1 98.66(11) . .
O4 Nd1 C1 25.07(10) . .
O6 Nd1 C1 121.14(11) 2_554 .
O8 Nd1 C6 147.44(12) . 2_554
O6 Nd1 C6 90.16(11) . 2_554
O5 Nd1 C6 71.19(12) . 2_554
O3W Nd1 C6 143.23(13) . 2_554
O7 Nd1 C6 102.10(11) . 2_554
O3 Nd1 C6 24.26(10) 2_554 2_554
O4W Nd1 C6 71.41(12) . 2_554
O4 Nd1 C6 88.78(12) . 2_554
O6 Nd1 C6 24.79(10) 2_554 2_554
C1 Nd1 C6 96.51(12) . 2_554
O1 Mn1 O1 180.0 2 .
O1 Mn1 O7 90.92(12) 2 2
O1 Mn1 O7 89.08(12) . 2
O1 Mn1 O7 89.08(12) 2 .
O1 Mn1 O7 90.92(12) . .
O7 Mn1 O7 180.0 2 .
O1 Mn1 O2 83.06(13) 2 .
O1 Mn1 O2 96.94(13) . .
O7 Mn1 O2 88.09(12) 2 .
O7 Mn1 O2 91.91(12) . .
O1 Mn1 O2 96.94(13) 2 2
O1 Mn1 O2 83.06(13) . 2
O7 Mn1 O2 91.91(12) 2 2
O7 Mn1 O2 88.09(12) . 2
O2 Mn1 O2 180.0 . 2
C4 O8 Nd1 148.6(3) . .
C1 O7 Mn1 140.6(3) . .
C1 O7 Nd1 97.1(2) . .
Mn1 O7 Nd1 122.13(13) . .
C6 O6 Nd1 154.2(3) . .
C6 O6 Nd1 91.1(3) . 2_554
Nd1 O6 Nd1 114.63(11) . 2_554
C8 O5 Nd1 135.9(3) . .
C1 O4 Nd1 93.2(2) . .
O1 C8 O5 124.9(4) . .
O1 C8 C2 117.3(4) . .
O5 C8 C2 117.9(4) . .
O3 C6 O6 118.8(4) . .
O3 C6 C5 120.2(4) . .
O6 C6 C5 120.9(4) . .
O3 C6 Nd1 54.8(2) . 2_554
O6 C6 Nd1 64.1(2) . 2_554
C5 C6 Nd1 172.9(4) . 2_554
C4 O2 Mn1 133.4(3) . .
C4 O2 Na1 113.8(3) . 1_556
Mn1 O2 Na1 108.34(13) . 1_556
C8 O1 Mn1 134.6(3) . .
O8 C4 O2 124.8(4) . .
O8 C4 C3 116.8(4) . .
O2 C4 C3 118.4(4) . .
O4 C1 O7 118.9(4) . .
O4 C1 C7 121.7(4) . .
O7 C1 C7 119.4(4) . .
O4 C1 Nd1 61.7(2) . .
O7 C1 Nd1 57.2(2) . .
C7 C1 Nd1 176.3(3) . .
Na1 O1W Na1 100.69(15) 2_564 1_455
C6 O3 Nd1 100.9(2) . 2_554
C6 O3 Na1 132.3(3) . .
Nd1 O3 Na1 121.00(14) 2_554 .
O3 Na1 O1W 101.88(18) . 2_564
O3 Na1 O2 112.75(15) . 1_554
O1W Na1 O2 106.81(16) 2_564 1_554
O3 Na1 O1W 86.73(16) . 1_655
O1W Na1 O1W 79.31(15) 2_564 1_655
O2 Na1 O1W 157.07(18) 1_554 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O8 2.378(3) .
Nd1 O6 2.411(3) .
Nd1 O5 2.439(3) .
Nd1 O3W 2.487(4) .
Nd1 O7 2.489(3) .
Nd1 O3 2.510(3) 2_554
Nd1 O4W 2.511(3) .
Nd1 O4 2.591(3) .
Nd1 O6 2.712(3) 2_554
Nd1 C1 2.938(4) .
Nd1 C6 3.015(4) 2_554
Mn1 O1 2.172(3) 2
Mn1 O1 2.172(3) .
Mn1 O7 2.178(3) 2
Mn1 O7 2.178(3) .
Mn1 O2 2.193(3) .
Mn1 O2 2.193(3) 2
O8 C4 1.250(5) .
O7 C1 1.284(5) .
O6 C6 1.264(5) .
O6 Nd1 2.712(3) 2_554
O5 C8 1.263(5) .
O4 C1 1.247(5) .
C8 O1 1.250(5) .
C8 C2 1.493(7) .
C7 C1 1.493(6) .
C6 O3 1.261(5) .
C6 C5 1.475(6) .
C6 Nd1 3.015(4) 2_554
O2 C4 1.258(5) .
O2 Na1 2.858(5) 1_556
C4 C3 1.504(6) .
O1W Na1 2.776(6) 2_564
O1W Na1 2.987(6) 1_455
O3 Nd1 2.510(3) 2_554
O3 Na1 2.736(5) .
Na1 O1W 2.776(6) 2_564
Na1 O2 2.858(5) 1_554
Na1 O1W 2.987(6) 1_655
