#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:21:01 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180035 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/29/7032966.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_7032966
loop_
_publ_author_name
'Zhuang, Peng-Fei'
'Liu, Tao'
'Xie, Xian-Hui'
'He, Cheng'
'Duan, Chun-Ying'
_publ_section_title
;
 A cyano-bridged tubular coordination polymer with dominant ferromagnetic
 interactions.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              464
_journal_page_last               467
_journal_paper_doi               10.1039/c4dt02056a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '0.5(C84 H60 Fe6 Mn6 N36 O6)'
_chemical_formula_sum            'C42 H32 Fe3 Mn3 N18 O4'
_chemical_formula_weight         1185.22
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2014-10-20
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2014.10.08 svn.r3027 for OlexSys, GUI svn.r3563)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   29.511(5)
_cell_length_b                   29.511(5)
_cell_length_c                   9.591(4)
_cell_measurement_temperature    296(2)
_cell_volume                     7234(3)
_computing_data_collection       'Bruker SMART'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16640
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.577
_diffrn_reflns_theta_min         2.268
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.702
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             3570
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0610P)²+6.6253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2640
_reflns_number_total             3732
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02056a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7032966.cif.'
_cod_original_cell_volume        7234(4)
_cod_database_code               7032966
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.727
_shelx_estimated_absorpt_t_min   0.686
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed U11: Fe1(0.030333) Mn2(0.032667) C1(0.042333)
 Fixed U12: Fe1(0.002887) Mn2(0.011547) C1(0.006351)
 Fixed U13: Fe1(-0) Mn2(0) C1(0.000577)
 Fixed U22: Fe1(0.035) Mn2(0.054) C1(0.099)
 Fixed U23: Fe1(0.002) Mn2(0) C1(0.015)
 Fixed U33: Fe1(0.016) Mn2(0.021) C1(0.034)
3.a Riding coordinates:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Fe1 Fe 0.49070(2) 0.12834(2) 0.61184(5) 0.027 Uani 1 1 d .
Mn2 Mn 0.53415(2) 0.17872(2) 0.12650(5) 0.036 Uani 1 1 d .
C1 C 0.38184(19) 0.1109(2) 0.6485(4) 0.058 Uani 1 1 d .
H1 H 0.3967 0.1470 0.6527 0.070 Uiso 1 1 calc R
C2 C 0.3278(2) 0.0792(3) 0.6582(5) 0.0755(19) Uani 1 1 d .
H2 H 0.3071 0.0945 0.6697 0.091 Uiso 1 1 calc R
C3 C 0.3048(2) 0.0265(3) 0.6514(5) 0.085(2) Uani 1 1 d .
H3 H 0.2686 0.0055 0.6547 0.102 Uiso 1 1 calc R
C4 C 0.33618(19) 0.0050(2) 0.6395(4) 0.0645(15) Uani 1 1 d .
H4 H 0.3213 -0.0312 0.6371 0.077 Uiso 1 1 calc R
C5 C 0.39045(16) 0.03695(18) 0.6309(4) 0.0438(10) Uani 1 1 d .
C6 C 0.42679(17) 0.01782(16) 0.6326(4) 0.0412(10) Uani 1 1 d .
C7 C 0.4131(2) -0.03428(18) 0.6390(4) 0.0604(14) Uani 1 1 d .
H7 H 0.3783 -0.0601 0.6276 0.072 Uiso 1 1 calc R
C8 C 0.4506(3) -0.0483(2) 0.6623(5) 0.0702(17) Uani 1 1 d .
H8 H 0.4416 -0.0833 0.6666 0.084 Uiso 1 1 calc R
C9 C 0.5015(2) -0.0092(2) 0.6788(5) 0.0601(13) Uani 1 1 d .
H9 H 0.5275 -0.0172 0.6995 0.072 Uiso 1 1 calc R
C10 C 0.51360(18) 0.04190(16) 0.6645(4) 0.0431(10) Uani 1 1 d .
H10 H 0.5485 0.0680 0.6722 0.052 Uiso 1 1 calc R
C11 C 0.49831(15) 0.13904(14) 0.8096(4) 0.0329(8) Uani 1 1 d .
C12 C 0.56355(16) 0.15750(15) 0.5888(3) 0.0331(8) Uani 1 1 d .
C13 C 0.49706(17) 0.19469(17) 0.5870(4) 0.0391(9) Uani 1 1 d .
C14 C 0.48652(14) 0.12209(14) 0.4115(4) 0.0322(8) Uani 1 1 d .
N1 N 0.41306(13) 0.08997(14) 0.6331(3) 0.0392(8) Uani 1 1 d .
N2 N 0.47782(13) 0.05621(12) 0.6398(3) 0.0331(7) Uani 1 1 d .
N3 N 0.50221(14) 0.14381(14) 0.9283(3) 0.0447(9) Uani 1 1 d .
N4 N 0.60799(14) 0.17452(14) 0.5679(3) 0.0468(9) Uani 1 1 d .
N5 N 0.50130(16) 0.23526(15) 0.5654(4) 0.0534(10) Uani 1 1 d .
N6 N 0.48856(13) 0.12484(13) 0.2910(3) 0.0383(8) Uani 1 1 d .
O1 O 0.58282(12) 0.23394(12) 0.3132(3) 0.0572(8) Uani 1 1 d .
H1A H 0.5745 0.2576 0.3247 0.086 Uiso 1 1 d R
H1B H 0.5763 0.2161 0.3883 0.086 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Fe Fe 0.3460 0.8440 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3370 0.7280 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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
C11 Fe1 C14 176.39(16) . .
C11 Fe1 N1 89.95(14) . .
C11 Fe1 N2 89.23(13) . .
C12 Fe1 C11 91.59(15) . .
C12 Fe1 C14 86.03(15) . .
C12 Fe1 N1 173.78(16) . .
C12 Fe1 N2 93.92(15) . .
C13 Fe1 C11 90.67(16) . .
C13 Fe1 C12 90.72(17) . .
C13 Fe1 C14 86.66(15) . .
C13 Fe1 N1 95.29(17) . .
C13 Fe1 N2 175.37(16) . .
C14 Fe1 N1 92.70(14) . .
C14 Fe1 N2 93.63(13) . .
N2 Fe1 N1 80.08(14) . .
N3 Mn2 N6 109.33(13) 1_554 .
N3 Mn2 O1 166.72(13) 1_554 .
N4 Mn2 N3 90.78(13) 17 1_554
N4 Mn2 N6 108.62(13) 17 .
N4 Mn2 O1 84.20(12) 17 .
N5 Mn2 N3 92.33(13) 18_545 1_554
N5 Mn2 N4 143.52(16) 18_545 17
N5 Mn2 N6 104.54(14) 18_545 .
N5 Mn2 O1 84.58(13) 18_545 .
N6 Mn2 O1 83.95(12) . .
C2 C1 H1 119.5 . .
N1 C1 H1 119.5 . .
N1 C1 C2 121.0(6) . .
C1 C2 H2 119.4 . .
C3 C2 C1 121.1(6) . .
C3 C2 H2 119.4 . .
C2 C3 H3 120.9 . .
C2 C3 C4 118.2(6) . .
C4 C3 H3 120.9 . .
C3 C4 H4 119.8 . .
C3 C4 C5 120.4(6) . .
C5 C4 H4 119.8 . .
C4 C5 C6 124.2(5) . .
N1 C5 C4 120.9(5) . .
N1 C5 C6 114.7(4) . .
C7 C6 C5 125.1(4) . .
N2 C6 C5 113.9(4) . .
N2 C6 C7 120.7(4) . .
C6 C7 H7 119.8 . .
C8 C7 C6 120.5(5) . .
C8 C7 H7 119.8 . .
C7 C8 H8 120.9 . .
C9 C8 C7 118.2(5) . .
C9 C8 H8 120.9 . .
C8 C9 H9 120.4 . .
C8 C9 C10 119.1(5) . .
C10 C9 H9 120.4 . .
C9 C10 H10 118.3 . .
N2 C10 C9 123.4(5) . .
N2 C10 H10 118.3 . .
N3 C11 Fe1 177.9(3) . .
N4 C12 Fe1 176.6(3) . .
N5 C13 Fe1 177.0(3) . .
N6 C14 Fe1 171.5(3) . .
C1 N1 Fe1 127.2(3) . .
C1 N1 C5 118.3(4) . .
C5 N1 Fe1 114.5(3) . .
C6 N2 Fe1 115.1(3) . .
C10 N2 Fe1 127.1(3) . .
C10 N2 C6 117.7(4) . .
C11 N3 Mn2 159.0(3) . 1_556
C12 N4 Mn2 175.4(3) . 18_545
C13 N5 Mn2 175.8(4) . 17
C14 N6 Mn2 140.4(3) . .
Mn2 O1 H1A 109.7 . .
Mn2 O1 H1B 109.9 . .
H1A O1 H1B 109.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C11 1.918(4) .
Fe1 C12 1.887(4) .
Fe1 C13 1.886(4) .
Fe1 C14 1.929(4) .
Fe1 N1 1.995(3) .
Fe1 N2 1.985(3) .
Mn2 N3 2.143(3) 1_554
Mn2 N4 2.122(4) 17
Mn2 N5 2.115(4) 18_545
Mn2 N6 2.166(3) .
Mn2 O1 2.363(3) .
C1 H1 0.9300 .
C1 C2 1.392(7) .
C1 N1 1.349(5) .
C2 H2 0.9300 .
C2 C3 1.352(9) .
C3 H3 0.9300 .
C3 C4 1.364(8) .
C4 H4 0.9300 .
C4 C5 1.397(6) .
C5 C6 1.440(6) .
C5 N1 1.360(5) .
C6 C7 1.382(6) .
C6 N2 1.360(5) .
C7 H7 0.9300 .
C7 C8 1.380(8) .
C8 H8 0.9300 .
C8 C9 1.371(8) .
C9 H9 0.9300 .
C9 C10 1.372(6) .
C10 H10 0.9300 .
C10 N2 1.340(5) .
C11 N3 1.145(4) .
C12 N4 1.164(5) .
C13 N5 1.159(5) .
C14 N6 1.157(4) .
N3 Mn2 2.143(3) 1_556
N4 Mn2 2.123(4) 18_545
N5 Mn2 2.115(4) 17
O1 H1A 0.8570 .
O1 H1B 0.8564 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C1 C2 C3 C4 2.2(7)
C2 C1 N1 Fe1 178.1(3)
C2 C1 N1 C5 -1.7(5)
C2 C3 C4 C5 -1.7(7)
C3 C4 C5 C6 173.3(4)
C3 C4 C5 N1 -0.5(6)
C4 C5 C6 C7 1.9(6)
C4 C5 C6 N2 -172.6(3)
C4 C5 N1 Fe1 -177.6(3)
C4 C5 N1 C1 2.2(5)
C5 C6 C7 C8 -169.7(4)
C5 C6 N2 Fe1 -10.6(4)
C5 C6 N2 C10 169.5(3)
C6 C5 N1 Fe1 8.0(4)
C6 C5 N1 C1 -172.2(3)
C6 C7 C8 C9 0.1(6)
C7 C6 N2 Fe1 174.7(3)
C7 C6 N2 C10 -5.2(5)
C7 C8 C9 C10 -3.4(6)
C8 C9 C10 N2 2.6(6)
C9 C10 N2 Fe1 -178.1(3)
C9 C10 N2 C6 1.8(5)
N1 C1 C2 C3 -0.6(7)
N1 C5 C6 C7 176.1(4)
N1 C5 C6 N2 1.6(4)
N2 C6 C7 C8 4.4(6)
#BEGIN Loops that were not found in dictionaries:
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 0.000 -0.327 229.1 34.7
2 0.333 0.667 -0.228 229.1 34.7
3 0.667 0.333 -0.561 229.1 34.7
#END Loops that were not found in dictionaries
