#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:02:04 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179552 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/21/4502172.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_4502172
loop_
_publ_author_name
'Gurunatha, K. L.'
'Mostafa, Golam'
'Ghoshal, Debajyoti'
'Maji, Tapas Kumar'
_publ_section_title
;
 Single-Crystal-to-Single-Crystal Structural Transformation in a
 Three-Dimensional Bimetallic (4f−3d) Supramolecular Porous
 Framework
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2483
_journal_paper_doi               10.1021/cg8012014
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C16 H20 Fe N8 Nd O7'
_chemical_formula_weight         636.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 117.7970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4068(4)
_cell_length_b                   9.4583(2)
_cell_length_c                   16.6362(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2422.90(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11049
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    2.769
_exptl_absorpt_correction_T_max  0.9986
_exptl_absorpt_correction_T_min  0.8115
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0160
_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)+(0.0249P)²+1.1367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0407
_reflns_number_gt                2252
_reflns_number_total             2303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8012014_si_002.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4502172
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
C1 C -0.14925(11) -0.17228(18) 0.60232(12) 0.0241(4) Uani 1 1 d .
C2 C -0.18174(12) -0.2781(2) 0.43639(12) 0.0278(4) Uani 1 1 d .
C3 C -0.21899(13) -0.4401(2) 0.54817(13) 0.0298(4) Uani 1 1 d .
C4 C 0.17664(15) -0.1366(3) 0.70182(16) 0.0416(5) Uani 1 1 d .
C5 C 0.04385(16) -0.1653(3) 0.57162(16) 0.0423(5) Uani 1 1 d .
C6 C 0.20698(16) -0.2592(3) 0.68392(18) 0.0507(6) Uani 1 1 d .
C7 C 0.07292(18) -0.2891(3) 0.55244(18) 0.0531(6) Uani 1 1 d .
C8 C 0.15501(18) -0.3366(3) 0.60860(18) 0.0521(6) Uani 1 1 d .
N1 N -0.09069(11) -0.12021(18) 0.66137(12) 0.0320(4) Uani 1 1 d .
N2 N -0.14177(12) -0.2991(2) 0.39924(13) 0.0410(4) Uani 1 1 d .
N3 N -0.20153(15) -0.5536(2) 0.57263(15) 0.0527(5) Uani 1 1 d .
N4 N 0.09628(12) -0.09081(15) 0.64567(12) 0.0300(4) Uani 1 1 d .
O1 O 0.04820(12) 0.31097(17) 0.70018(12) 0.0380(4) Uani 1 1 d .
O2 O 0.13466(11) 0.17297(19) 0.88342(12) 0.0433(4) Uani 1 1 d .
O3 O 0.06852(10) 0.03050(14) 0.66349(11) 0.0386(3) Uani 1 1 d .
O4 O 0.0000 0.5719(3) 0.7500 0.0701(9) Uani 1 2 d S
Fe1 Fe -0.2500 -0.2500 0.5000 0.01922(9) Uani 1 2 d S
Nd1 Nd 0.0000 0.096064(12) 0.7500 0.02014(6) Uani 1 2 d S
H1 H 0.042(2) 0.391(3) 0.709(2) 0.061(10) Uiso 1 1 d .
H2 H 0.0686(17) 0.309(3) 0.6764(18) 0.035(8) Uiso 1 1 d .
H3 H 0.1507(18) 0.240(3) 0.8896(19) 0.046(9) Uiso 1 1 d .
H4 H 0.1640(18) 0.133(3) 0.9250(19) 0.046(8) Uiso 1 1 d .
H5 H 0.2107(18) -0.077(3) 0.751(2) 0.050(8) Uiso 1 1 d .
H6 H -0.008(2) -0.127(3) 0.541(2) 0.056(8) Uiso 1 1 d .
H7 H 0.261(2) -0.282(4) 0.722(2) 0.076(10) Uiso 1 1 d .
H8 H 0.0335(19) -0.335(3) 0.497(2) 0.071(9) Uiso 1 1 d .
H9 H 0.177(2) -0.416(3) 0.597(2) 0.069(10) Uiso 1 1 d .
H10 H 0.035(4) 0.618(5) 0.785(4) 0.17(3) 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'
Fe Fe 0.3463 0.8444 '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
N1 C1 Fe1 176.90(16) . .
N2 C2 Fe1 177.87(18) . .
N3 C3 Fe1 176.9(2) . .
N4 C4 C6 120.5(2) . .
N4 C5 C7 119.7(2) . .
C4 C6 C8 119.8(2) . .
C8 C7 C5 120.2(2) . .
C6 C8 C7 119.0(2) . .
C1 N1 Nd1 153.11(15) . .
O3 N4 C4 119.49(18) . .
O3 N4 C5 119.70(18) . .
C4 N4 C5 120.81(19) . .
N4 O3 Nd1 135.02(12) . .
C1 Fe1 C1 180.00(10) . 7_446
C1 Fe1 C3 88.55(8) . 7_446
C1 Fe1 C3 91.45(8) 7_446 7_446
C1 Fe1 C3 91.45(8) . .
C1 Fe1 C3 88.55(8) 7_446 .
C3 Fe1 C3 180.000(1) 7_446 .
C1 Fe1 C2 89.86(7) . .
C1 Fe1 C2 90.14(7) 7_446 .
C3 Fe1 C2 91.42(8) 7_446 .
C3 Fe1 C2 88.58(8) . .
C1 Fe1 C2 90.14(7) . 7_446
C1 Fe1 C2 89.86(7) 7_446 7_446
C3 Fe1 C2 88.58(8) 7_446 7_446
C3 Fe1 C2 91.42(8) . 7_446
C2 Fe1 C2 180.000(1) . 7_446
O3 Nd1 O3 149.27(7) 2_556 .
O3 Nd1 O2 93.88(6) 2_556 .
O3 Nd1 O2 95.07(6) . .
O3 Nd1 O2 95.07(6) 2_556 2_556
O3 Nd1 O2 93.88(6) . 2_556
O2 Nd1 O2 145.74(9) . 2_556
O3 Nd1 O1 140.36(6) 2_556 .
O3 Nd1 O1 70.33(6) . .
O2 Nd1 O1 74.46(6) . .
O2 Nd1 O1 77.63(6) 2_556 .
O3 Nd1 O1 70.33(6) 2_556 2_556
O3 Nd1 O1 140.36(6) . 2_556
O2 Nd1 O1 77.63(6) . 2_556
O2 Nd1 O1 74.46(6) 2_556 2_556
O1 Nd1 O1 70.18(9) . 2_556
O3 Nd1 N1 77.89(6) 2_556 .
O3 Nd1 N1 77.90(6) . .
O2 Nd1 N1 144.80(6) . .
O2 Nd1 N1 69.46(6) 2_556 .
O1 Nd1 N1 131.97(6) . .
O1 Nd1 N1 128.79(6) 2_556 .
O3 Nd1 N1 77.90(6) 2_556 2_556
O3 Nd1 N1 77.89(5) . 2_556
O2 Nd1 N1 69.46(6) . 2_556
O2 Nd1 N1 144.80(6) 2_556 2_556
O1 Nd1 N1 128.79(6) . 2_556
O1 Nd1 N1 131.97(6) 2_556 2_556
N1 Nd1 N1 75.35(8) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.146(2) .
C1 Fe1 1.9311(17) .
C2 N2 1.143(3) .
C2 Fe1 1.9430(19) .
C3 N3 1.138(3) .
C3 Fe1 1.940(2) .
C4 N4 1.341(3) .
C4 C6 1.364(3) .
C5 N4 1.341(3) .
C5 C7 1.371(3) .
C6 C8 1.366(4) .
C7 C8 1.368(4) .
N1 Nd1 2.5845(16) .
N4 O3 1.331(2) .
O1 Nd1 2.4841(15) .
O2 Nd1 2.4693(16) .
O3 Nd1 2.3408(13) .
Fe1 C1 1.9311(17) 7_446
Fe1 C3 1.940(2) 7_446
Fe1 C2 1.9430(19) 7_446
Nd1 O3 2.3408(14) 2_556
Nd1 O2 2.4692(16) 2_556
Nd1 O1 2.4841(15) 2_556
Nd1 N1 2.5845(16) 2_556
