#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:02:04 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179552 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/21/4502174.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_4502174
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                 117.798(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4001(16)
_cell_length_b                   9.4537(8)
_cell_length_c                   16.6235(13)
_cell_measurement_temperature    293(2)
_cell_volume                     2418.9(4)
_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 0.925
_diffrn_measured_fraction_theta_max 0.925
_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  0.1028
_diffrn_reflns_av_sigmaI/netI    0.1516
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9719
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    2.773
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.748
_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         1.776
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.197
_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     172
_refine_ls_number_reflns         2587
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1623
_refine_ls_R_factor_gt           0.0714
_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)+(0.0603P)²+3.0796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1533
_reflns_number_gt                1429
_reflns_number_total             2587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8012014_si_002.cif
_cod_data_source_block           complex1a
_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               4502174
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 0.3225(7) -0.1361(11) 0.7983(7) 0.052(3) Uani 1 1 d .
H1 H 0.2865 -0.0826 0.7476 0.062 Uiso 1 1 calc R
C2 C 0.4556(7) -0.1650(11) 0.9286(7) 0.052(3) Uani 1 1 d .
H2 H 0.5112 -0.1329 0.9676 0.063 Uiso 1 1 calc R
C3 C 0.2926(7) -0.2597(11) 0.8155(7) 0.061(3) Uani 1 1 d .
H3 H 0.2373 -0.2922 0.7756 0.074 Uiso 1 1 calc R
C4 C 0.4254(8) -0.2887(11) 0.9466(8) 0.068(4) Uani 1 1 d .
H4 H 0.4612 -0.3417 0.9976 0.082 Uiso 1 1 calc R
C5 C 0.3435(9) -0.3346(12) 0.8903(8) 0.069(4) Uani 1 1 d .
H5 H 0.3228 -0.4174 0.9036 0.083 Uiso 1 1 calc R
C6 C 0.3502(7) -0.1721(8) 0.6018(6) 0.034(2) Uani 1 1 d .
C7 C 0.1808(7) -0.2206(10) 0.5635(7) 0.042(3) Uani 1 1 d .
C8 C 0.2811(6) -0.4392(9) 0.5477(6) 0.041(3) Uani 1 1 d .
N1 N 0.4036(6) -0.0907(8) 0.8538(5) 0.044(2) Uani 1 1 d .
N2 N 0.4089(5) -0.1194(7) 0.6612(5) 0.040(2) Uani 1 1 d .
N3 N 0.1411(6) -0.2014(10) 0.6013(6) 0.057(2) Uani 1 1 d .
N4 N 0.2983(6) -0.5541(9) 0.5729(6) 0.061(3) Uani 1 1 d .
O1 O 0.4326(4) 0.0301(7) 0.8365(4) 0.0514(18) Uani 1 1 d .
O2 O 0.6330(5) 0.1742(9) 0.8829(6) 0.061(3) Uani 1 1 d .
O3 O 0.4512(5) 0.3111(8) 0.7990(6) 0.053(2) Uani 1 1 d D
O4 O 0.5000 0.5717(12) 0.7500 0.086(4) Uani 1 2 d S
Fe1 Fe 0.2500 -0.2500 0.5000 0.0335(5) Uani 1 2 d S
Nd1 Nd 0.5000 0.09597(7) 0.7500 0.0369(3) Uani 1 2 d S
H6 H 0.659(8) 0.250(13) 0.890(7) 0.08(4) Uiso 1 1 d .
H7 H 0.661(5) 0.137(8) 0.919(5) 0.01(3) Uiso 1 1 d .
H8 H 0.437(6) 0.308(10) 0.835(6) 0.03(3) Uiso 1 1 d .
H9 H 0.463(10) 0.404(6) 0.785(9) 0.14(6) Uiso 1 1 d D
H10 H 0.51(2) 0.62(2) 0.789(16) 0.26(14) 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 C3 120.6(9) . .
N1 C2 C4 119.1(10) . .
C5 C3 C1 119.7(11) . .
C5 C4 C2 120.5(10) . .
C3 C5 C4 119.7(10) . .
N2 C6 Fe1 176.9(7) . .
N3 C7 Fe1 178.8(9) . .
N4 C8 Fe1 177.4(8) . .
O1 N1 C2 119.2(8) . .
O1 N1 C1 120.4(8) . .
C2 N1 C1 120.4(8) . .
C6 N2 Nd1 153.5(6) . .
N1 O1 Nd1 135.5(5) . .
C6 Fe1 C6 180.000(1) 7_546 .
C6 Fe1 C8 91.6(3) 7_546 7_546
C6 Fe1 C8 88.4(3) . 7_546
C6 Fe1 C8 88.4(3) 7_546 .
C6 Fe1 C8 91.6(3) . .
C8 Fe1 C8 180.000(1) 7_546 .
C6 Fe1 C7 89.7(4) 7_546 .
C6 Fe1 C7 90.3(4) . .
C8 Fe1 C7 88.0(4) 7_546 .
C8 Fe1 C7 92.0(4) . .
C6 Fe1 C7 90.3(4) 7_546 7_546
C6 Fe1 C7 89.7(4) . 7_546
C8 Fe1 C7 92.0(4) 7_546 7_546
C8 Fe1 C7 88.0(4) . 7_546
C7 Fe1 C7 180.000(1) . 7_546
O1 Nd1 O1 148.9(3) . 2_656
O1 Nd1 O2 93.5(3) . .
O1 Nd1 O2 95.8(3) 2_656 .
O1 Nd1 O2 95.8(3) . 2_656
O1 Nd1 O2 93.5(3) 2_656 2_656
O2 Nd1 O2 144.9(4) . 2_656
O1 Nd1 O3 70.6(3) . .
O1 Nd1 O3 140.4(3) 2_656 .
O2 Nd1 O3 77.4(3) . .
O2 Nd1 O3 74.0(3) 2_656 .
O1 Nd1 O3 140.4(3) . 2_656
O1 Nd1 O3 70.6(3) 2_656 2_656
O2 Nd1 O3 74.0(3) . 2_656
O2 Nd1 O3 77.4(3) 2_656 2_656
O3 Nd1 O3 70.0(4) . 2_656
O1 Nd1 N2 77.9(2) . .
O1 Nd1 N2 77.7(2) 2_656 .
O2 Nd1 N2 145.4(3) . .
O2 Nd1 N2 69.7(3) 2_656 .
O3 Nd1 N2 128.4(3) . .
O3 Nd1 N2 132.2(3) 2_656 .
O1 Nd1 N2 77.7(2) . 2_656
O1 Nd1 N2 77.9(2) 2_656 2_656
O2 Nd1 N2 69.7(3) . 2_656
O2 Nd1 N2 145.4(3) 2_656 2_656
O3 Nd1 N2 132.2(3) . 2_656
O3 Nd1 N2 128.4(3) 2_656 2_656
N2 Nd1 N2 75.8(3) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.346(13) .
C1 C3 1.362(13) .
C2 N1 1.344(12) .
C2 C4 1.371(14) .
C3 C5 1.344(14) .
C4 C5 1.360(15) .
C6 N2 1.151(10) .
C6 Fe1 1.922(10) .
C7 N3 1.144(12) .
C7 Fe1 1.956(12) .
C8 N4 1.153(10) .
C8 Fe1 1.929(9) .
N1 O1 1.333(9) .
N2 Nd1 2.580(8) .
O1 Nd1 2.326(7) .
O2 Nd1 2.452(8) .
O3 Nd1 2.483(7) .
Fe1 C6 1.922(10) 7_546
Fe1 C8 1.929(9) 7_546
Fe1 C7 1.956(12) 7_546
Nd1 O1 2.326(7) 2_656
Nd1 O2 2.452(8) 2_656
Nd1 O3 2.483(7) 2_656
Nd1 N2 2.580(8) 2_656
