#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:28:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180507 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/76/7217630.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_7217630
loop_
_publ_author_name
'Li, Qipeng'
'Tian, Chongbin'
'Zhang, Huabin'
'Qian, Jinjie'
'Du, Shaowu'
_publ_section_title
;
 An alternative strategy to construct Fe(ii)-based MOFs with multifarious
 structures and magnetic behaviors
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              9208
_journal_paper_doi               10.1039/C4CE01414F
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C7 H7 Fe N O7'
_chemical_formula_weight         272.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                75.892(17)
_cell_angle_beta                 68.644(15)
_cell_angle_gamma                76.345(16)
_cell_formula_units_Z            2
_cell_length_a                   7.137(3)
_cell_length_b                   7.968(3)
_cell_length_c                   9.108(4)
_cell_measurement_reflns_used    1428
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      3.1062
_cell_volume                     461.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2937
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8162
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0300
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                1460
_reflns_number_total             1553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01414f2.cif
_cod_data_source_block           a4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7217628--7217633.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7217630
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
Fe Fe 0.47880(5) 0.25603(4) 0.21794(4) 0.0140(2) Uani 1 1 d
O1 O 1.2469(3) -0.5082(3) 0.2210(2) 0.0169(5) Uani 1 1 d
O2 O 1.4349(3) -0.3049(2) 0.0541(2) 0.0158(5) Uani 1 1 d
O3 O 1.2686(3) 0.1122(3) 0.2391(3) 0.0258(5) Uani 1 1 d
O4 O 1.3036(3) -0.1619(3) 0.3770(2) 0.0223(5) Uani 1 1 d
O5 O 0.4085(4) 0.2521(4) 0.4645(3) 0.0252(6) Uani 1 1 d
O6 O 0.6917(4) 0.4306(3) 0.1629(3) 0.0192(5) Uani 1 1 d
N N 0.7293(4) 0.0389(3) 0.2104(3) 0.0132(5) Uani 1 1 d
C1 C 1.2685(4) -0.3537(3) 0.1476(3) 0.0125(6) Uani 1 1 d
C2 C 1.2247(4) -0.0407(4) 0.2931(3) 0.0151(6) Uani 1 1 d
C3 C 0.8813(4) 0.0484(3) 0.2595(3) 0.0150(6) Uani 1 1 d
C4 C 1.0579(4) -0.0740(3) 0.2433(3) 0.0115(6) Uani 1 1 d
C5 C 1.0789(4) -0.2179(3) 0.1739(3) 0.0129(6) Uani 1 1 d
C6 C 0.9239(4) -0.2284(3) 0.1202(3) 0.0148(6) Uani 1 1 d
C7 C 0.7542(4) -0.0988(3) 0.1389(3) 0.0148(6) Uani 1 1 d
O7 O 0.8347(3) 0.4504(3) 0.4057(2) 0.0244(5) Uani 1 1 d
H6 H 0.936(4) -0.317(4) 0.069(4) 0.010(7) Uiso 1 1 d
H3 H 0.860(5) 0.136(4) 0.315(4) 0.020(8) Uiso 1 1 d
H7 H 0.652(5) -0.095(4) 0.101(4) 0.019(8) Uiso 1 1 d
H9B H 0.721(6) 0.438(5) 0.218(5) 0.026(13) Uiso 1 1 d
H10B H 0.471(7) 0.207(5) 0.512(5) 0.034(12) Uiso 1 1 d
H10A H 0.343(7) 0.321(5) 0.493(5) 0.028(13) Uiso 1 1 d
H9A H 0.639(6) 0.511(5) 0.136(5) 0.025(11) 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'
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
O3 Fe O5 97.03(10) 1_455 .
O3 Fe O6 171.22(10) 1_455 .
O5 Fe O6 90.10(10) . .
O3 Fe N 96.32(9) 1_455 .
O5 Fe N 93.47(11) . .
O6 Fe N 88.33(10) . .
O3 Fe O1 89.15(9) 1_455 1_465
O5 Fe O1 86.35(10) . 1_465
O6 Fe O1 86.18(9) . 1_465
N Fe O1 174.51(7) . 1_465
O3 Fe O2 90.57(8) 1_455 2_755
O5 Fe O2 170.75(9) . 2_755
O6 Fe O2 81.89(9) . 2_755
N Fe O2 90.92(8) . 2_755
O1 Fe O2 88.50(8) 1_465 2_755
C1 O1 Fe 128.75(19) . 1_645
C1 O2 Fe 123.13(16) . 2_755
C2 O3 Fe 141.11(19) . 1_655
Fe O5 H10B 126(4) . .
Fe O5 H10A 116(3) . .
H10B O5 H10A 114(5) . .
Fe O6 H9B 119(4) . .
Fe O6 H9A 102(3) . .
H9B O6 H9A 110(5) . .
C3 N C7 116.9(2) . .
C3 N Fe 119.78(19) . .
C7 N Fe 122.80(18) . .
O1 C1 O2 125.7(3) . .
O1 C1 C5 116.5(2) . .
O2 C1 C5 117.8(2) . .
O4 C2 O3 127.7(2) . .
O4 C2 C4 118.4(2) . .
O3 C2 C4 113.9(2) . .
N C3 C4 124.1(3) . .
N C3 H3 117(2) . .
C4 C3 H3 119(2) . .
C3 C4 C5 118.4(2) . .
C3 C4 C2 118.7(2) . .
C5 C4 C2 122.8(2) . .
C4 C5 C6 118.2(3) . .
C4 C5 C1 121.7(2) . .
C6 C5 C1 120.0(2) . .
C7 C6 C5 119.5(3) . .
C7 C6 H6 119.7(19) . .
C5 C6 H6 120.7(19) . .
N C7 C6 122.8(3) . .
N C7 H7 114(2) . .
C6 C7 H7 123(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe O3 2.023(2) 1_455
Fe O5 2.109(3) .
Fe O6 2.145(2) .
Fe N 2.168(2) .
Fe O1 2.189(2) 1_465
Fe O2 2.280(2) 2_755
O1 C1 1.264(3) .
O1 Fe 2.189(2) 1_645
O2 C1 1.268(3) .
O2 Fe 2.280(2) 2_755
O3 C2 1.265(3) .
O3 Fe 2.023(2) 1_655
O4 C2 1.237(3) .
O5 H10B 0.70(4) .
O5 H10A 0.67(4) .
O6 H9B 0.63(4) .
O6 H9A 0.70(4) .
N C3 1.338(4) .
N C7 1.354(4) .
C1 C5 1.503(4) .
C2 C4 1.515(4) .
C3 C4 1.384(4) .
C3 H3 0.91(4) .
C4 C5 1.392(4) .
C5 C6 1.388(4) .
C6 C7 1.381(4) .
C6 H6 0.91(3) .
C7 H7 0.91(3) .
