#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:53:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179819 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/15/7011558.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_7011558
loop_
_publ_author_name
'Guo Dong'
'Mo Hong'
'Duan Chun-ying'
'Lu Feng'
'Meng Qing-jin'
_publ_section_title
;
 Novel ferrocene-based mixed-metal coordination polymers
;
_journal_issue                   13
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              2593
_journal_page_last               2594
_journal_paper_doi               10.1039/b201604b
_journal_year                    2002
_chemical_formula_moiety         (C12H8O4Fe)2NaZn3(OH)3(H2O)
_chemical_formula_sum            'C24 H21 Fe2 Na O12 Zn3'
_chemical_formula_weight         832.21
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 97.517(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   28.719(8)
_cell_length_b                   3.3292(9)
_cell_length_c                   6.2718(17)
_cell_measurement_reflns_used    571
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.86
_cell_volume                     594.5(3)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1867
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    4.265
_exptl_absorpt_correction_T_max  0.6683
_exptl_absorpt_correction_T_min  0.4874
_exptl_absorpt_correction_type   empricial
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            darkness
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0562
_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)+(0.1213P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                600
_reflns_number_total             801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201604b.txt
_cod_data_source_block           NaZn3L2(OH)3(H2O)
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C2/m  '
_cod_database_code               7011558
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.5000 0.5000 0.0364(6) Uani 1 4 d S . .
Zn2 Zn 0.5000 1.0000 1.0000 0.0164(5) Uani 0.50 4 d SP . .
Na1 Na 0.5000 1.0000 1.0000 0.0164(5) Uani 0.50 4 d SP . .
Fe1 Fe 0.32985(7) 1.0000 0.8151(4) 0.0194(6) Uani 0.50 2 d SP . .
C6 C 0.3537(3) 0.5000 0.9878(14) 0.0255(17) Uani 1 2 d S . .
H6A H 0.3734 0.5000 1.1238 0.031 Uiso 1 2 d SR . .
C2 C 0.3693(3) 0.5000 0.7808(13) 0.0238(17) Uani 1 2 d S . .
O2 O 0.44991(19) 0.5000 0.9151(10) 0.0361(15) Uani 1 2 d S . .
O1 O 0.42867(18) 0.5000 0.5573(10) 0.0308(14) Uani 1 2 d S . .
C1 C 0.4196(3) 0.5000 0.7436(13) 0.0242(17) Uani 1 2 d S . .
C4 C 0.2893(3) 0.5000 0.7351(15) 0.0298(19) Uani 1 2 d S . .
H4A H 0.2573 0.5000 0.6684 0.036 Uiso 1 2 d SR . .
C5 C 0.3043(3) 0.5000 0.9554(15) 0.0284(19) Uani 1 2 d S . .
H5A H 0.2842 0.5000 1.0662 0.034 Uiso 1 2 d SR . .
C3 C 0.3294(3) 0.5000 0.6236(14) 0.0278(18) Uani 1 2 d S . .
H3A H 0.3294 0.5000 0.4706 0.033 Uiso 1 2 d SR . .
O1W O 0.52045(18) 1.0000 0.7152(8) 0.0280(14) Uani 1 2 d S . .
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'
Na Na 0.0362 0.0249 '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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
O1 Zn1 O1 180.00(5) 5_666 . ?
O1 Zn1 O1W 85.23(17) 5_666 . ?
O1 Zn1 O1W 94.77(17) . . ?
O1 Zn1 O1W 94.77(17) 5_666 5_666 ?
O1 Zn1 O1W 85.23(17) . 5_666 ?
O1W Zn1 O1W 180.0(3) . 5_666 ?
O1 Zn1 O1W 85.23(17) 5_666 1_545 ?
O1 Zn1 O1W 94.77(17) . 1_545 ?
O1W Zn1 O1W 99.9(2) . 1_545 ?
O1W Zn1 O1W 80.1(2) 5_666 1_545 ?
O1 Zn1 O1W 94.77(17) 5_666 5_676 ?
O1 Zn1 O1W 85.23(17) . 5_676 ?
O1W Zn1 O1W 80.1(2) . 5_676 ?
O1W Zn1 O1W 99.9(2) 5_666 5_676 ?
O1W Zn1 O1W 180.0(3) 1_545 5_676 ?
O1 Zn1 Na1 74.90(14) 5_666 1_544 ?
O1 Zn1 Na1 105.10(15) . 1_544 ?
O1W Zn1 Na1 151.13(12) . 1_544 ?
O1W Zn1 Na1 28.87(12) 5_666 1_544 ?
O1W Zn1 Na1 99.09(11) 1_545 1_544 ?
O1W Zn1 Na1 80.91(11) 5_676 1_544 ?
O1 Zn1 Na1 105.10(14) 5_666 1_545 ?
O1 Zn1 Na1 74.90(14) . 1_545 ?
O1W Zn1 Na1 80.91(11) . 1_545 ?
O1W Zn1 Na1 99.09(11) 5_666 1_545 ?
O1W Zn1 Na1 28.87(12) 1_545 1_545 ?
O1W Zn1 Na1 151.13(12) 5_676 1_545 ?
Na1 Zn1 Na1 124.079(18) 1_544 1_545 ?
O1 Zn1 Na1 74.90(14) 5_666 1_554 ?
O1 Zn1 Na1 105.10(14) . 1_554 ?
O1W Zn1 Na1 99.09(11) . 1_554 ?
O1W Zn1 Na1 80.91(11) 5_666 1_554 ?
O1W Zn1 Na1 151.13(12) 1_545 1_554 ?
O1W Zn1 Na1 28.87(12) 5_676 1_554 ?
Na1 Zn1 Na1 55.921(18) 1_544 1_554 ?
Na1 Zn1 Na1 180.0 1_545 1_554 ?
O1W Zn2 O1W 180.0(3) . 5_677 ?
O1W Zn2 O2 87.5(2) . 5_677 ?
O1W Zn2 O2 92.5(2) 5_677 5_677 ?
O1W Zn2 O2 92.5(2) . . ?
O1W Zn2 O2 87.5(2) 5_677 . ?
O2 Zn2 O2 180.0(2) 5_677 . ?
O1W Zn2 O2 87.5(2) . 5_667 ?
O1W Zn2 O2 92.5(2) 5_677 5_667 ?
O2 Zn2 O2 97.2(2) 5_677 5_667 ?
O2 Zn2 O2 82.8(2) . 5_667 ?
O1W Zn2 O2 92.5(2) . 1_565 ?
O1W Zn2 O2 87.5(2) 5_677 1_565 ?
O2 Zn2 O2 82.8(2) 5_677 1_565 ?
O2 Zn2 O2 97.2(2) . 1_565 ?
O2 Zn2 O2 180.0(2) 5_667 1_565 ?
O1W Zn2 Na1 90.000(1) . 1_565 ?
O1W Zn2 Na1 90.000(1) 5_677 1_565 ?
O2 Zn2 Na1 41.39(11) 5_677 1_565 ?
O2 Zn2 Na1 138.61(11) . 1_565 ?
O2 Zn2 Na1 138.61(11) 5_667 1_565 ?
O2 Zn2 Na1 41.39(11) 1_565 1_565 ?
O1W Zn2 Na1 90.000(1) . 1_545 ?
O1W Zn2 Na1 90.000(1) 5_677 1_545 ?
O2 Zn2 Na1 138.61(11) 5_677 1_545 ?
O2 Zn2 Na1 41.39(11) . 1_545 ?
O2 Zn2 Na1 41.39(11) 5_667 1_545 ?
O2 Zn2 Na1 138.61(11) 1_565 1_545 ?
Na1 Zn2 Na1 180.0 1_565 1_545 ?
C2 Fe1 C2 109.3(4) 1_565 . ?
C2 Fe1 C3 124.1(3) 1_565 . ?
C2 Fe1 C3 40.4(3) . . ?
C2 Fe1 C3 40.4(3) 1_565 1_565 ?
C2 Fe1 C3 124.1(3) . 1_565 ?
C3 Fe1 C3 108.5(4) . 1_565 ?
C2 Fe1 C6 40.8(3) 1_565 1_565 ?
C2 Fe1 C6 124.4(3) . 1_565 ?
C3 Fe1 C6 160.4(3) . 1_565 ?
C3 Fe1 C6 68.1(3) 1_565 1_565 ?
C2 Fe1 C6 124.4(3) 1_565 . ?
C2 Fe1 C6 40.8(3) . . ?
C3 Fe1 C6 68.1(3) . . ?
C3 Fe1 C6 160.4(3) 1_565 . ?
C6 Fe1 C6 108.3(4) 1_565 . ?
C2 Fe1 C4 159.9(4) 1_565 . ?
C2 Fe1 C4 67.6(3) . . ?
C3 Fe1 C4 40.5(3) . . ?
C3 Fe1 C4 123.6(3) 1_565 . ?
C6 Fe1 C4 157.6(3) 1_565 . ?
C6 Fe1 C4 67.2(3) . . ?
C2 Fe1 C4 67.6(3) 1_565 1_565 ?
C2 Fe1 C4 159.9(4) . 1_565 ?
C3 Fe1 C4 123.6(3) . 1_565 ?
C3 Fe1 C4 40.5(3) 1_565 1_565 ?
C6 Fe1 C4 67.2(3) 1_565 1_565 ?
C6 Fe1 C4 157.6(3) . 1_565 ?
C4 Fe1 C4 108.2(4) . 1_565 ?
C2 Fe1 C5 159.5(4) 1_565 . ?
C2 Fe1 C5 67.7(3) . . ?
C3 Fe1 C5 67.6(3) . . ?
C3 Fe1 C5 158.3(3) 1_565 . ?
C6 Fe1 C5 122.8(3) 1_565 . ?
C6 Fe1 C5 40.0(3) . . ?
C4 Fe1 C5 39.5(3) . . ?
C4 Fe1 C5 122.4(3) 1_565 . ?
C2 Fe1 C5 67.7(3) 1_565 1_565 ?
C2 Fe1 C5 159.5(4) . 1_565 ?
C3 Fe1 C5 158.3(3) . 1_565 ?
C3 Fe1 C5 67.6(3) 1_565 1_565 ?
C6 Fe1 C5 40.0(3) 1_565 1_565 ?
C6 Fe1 C5 122.8(3) . 1_565 ?
C4 Fe1 C5 122.4(3) . 1_565 ?
C4 Fe1 C5 39.5(3) 1_565 1_565 ?
C5 Fe1 C5 107.7(4) . 1_565 ?
C5 C6 C2 107.4(8) . . ?
C5 C6 Fe1 70.3(3) . 1_545 ?
C2 C6 Fe1 69.1(3) . 1_545 ?
C5 C6 Fe1 70.3(3) . . ?
C2 C6 Fe1 69.1(3) . . ?
Fe1 C6 Fe1 108.3(4) 1_545 . ?
C3 C2 C6 108.1(7) . . ?
C3 C2 C1 127.3(7) . . ?
C6 C2 C1 124.6(7) . . ?
C3 C2 Fe1 70.2(3) . 1_545 ?
C6 C2 Fe1 70.1(3) . 1_545 ?
C1 C2 Fe1 125.36(18) . 1_545 ?
C3 C2 Fe1 70.2(3) . . ?
C6 C2 Fe1 70.1(3) . . ?
C1 C2 Fe1 125.36(18) . . ?
Fe1 C2 Fe1 109.3(4) 1_545 . ?
C1 O2 Zn2 123.0(3) . . ?
C1 O2 Na1 123.0(3) . 1_545 ?
Zn2 O2 Na1 97.2(2) . 1_545 ?
C1 O2 Zn2 123.0(3) . 1_545 ?
Zn2 O2 Zn2 97.2(2) . 1_545 ?
Na1 O2 Zn2 0.0 1_545 1_545 ?
C1 O1 Zn1 119.3(5) . . ?
O1 C1 O2 126.0(7) . . ?
O1 C1 C2 118.5(7) . . ?
O2 C1 C2 115.5(7) . . ?
O1 C1 Na1 104.8(4) . 1_545 ?
O2 C1 Na1 36.65(17) . 1_545 ?
C2 C1 Na1 125.9(4) . 1_545 ?
C5 C4 C3 108.8(7) . . ?
C5 C4 Fe1 70.5(3) . . ?
C3 C4 Fe1 69.6(3) . . ?
C5 C4 Fe1 70.5(3) . 1_545 ?
C3 C4 Fe1 69.6(3) . 1_545 ?
Fe1 C4 Fe1 108.2(4) . 1_545 ?
C4 C5 C6 108.5(8) . . ?
C4 C5 Fe1 70.0(3) . 1_545 ?
C6 C5 Fe1 69.7(3) . 1_545 ?
C4 C5 Fe1 70.0(3) . . ?
C6 C5 Fe1 69.7(3) . . ?
Fe1 C5 Fe1 107.7(4) 1_545 . ?
C2 C3 C4 107.0(7) . . ?
C2 C3 Fe1 69.4(3) . . ?
C4 C3 Fe1 69.9(3) . . ?
C2 C3 Fe1 69.4(3) . 1_545 ?
C4 C3 Fe1 69.9(3) . 1_545 ?
Fe1 C3 Fe1 108.5(4) . 1_545 ?
Zn2 O1W Zn1 118.60(16) . . ?
Zn2 O1W Zn1 118.60(16) . 1_565 ?
Zn1 O1W Zn1 99.9(2) . 1_565 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.126(5) 5_666 ?
Zn1 O1 2.126(5) . ?
Zn1 O1W 2.175(3) . ?
Zn1 O1W 2.175(3) 5_666 ?
Zn1 O1W 2.175(3) 1_545 ?
Zn1 O1W 2.175(3) 5_676 ?
Zn1 Na1 3.5503(8) 1_544 ?
Zn1 Na1 3.5503(8) 1_545 ?
Zn1 Na1 3.5503(8) 1_554 ?
Zn2 O1W 1.952(5) . ?
Zn2 O1W 1.952(5) 5_677 ?
Zn2 O2 2.219(4) 5_677 ?
Zn2 O2 2.219(4) . ?
Zn2 O2 2.219(4) 5_667 ?
Zn2 O2 2.219(4) 1_565 ?
Zn2 Na1 3.3292(9) 1_565 ?
Zn2 Na1 3.3292(9) 1_545 ?
Fe1 C2 2.041(5) 1_565 ?
Fe1 C2 2.041(5) . ?
Fe1 C3 2.052(5) . ?
Fe1 C3 2.052(5) 1_565 ?
Fe1 C6 2.054(5) 1_565 ?
Fe1 C6 2.054(5) . ?
Fe1 C4 2.055(5) . ?
Fe1 C4 2.055(5) 1_565 ?
Fe1 C5 2.062(5) . ?
Fe1 C5 2.062(5) 1_565 ?
C6 C5 1.407(10) . ?
C6 C2 1.428(12) . ?
C6 Fe1 2.054(5) 1_545 ?
C2 C3 1.412(11) . ?
C2 C1 1.492(10) . ?
C2 Fe1 2.041(5) 1_545 ?
O2 C1 1.292(10) . ?
O2 Na1 2.219(4) 1_545 ?
O2 Zn2 2.219(4) 1_545 ?
O1 C1 1.230(10) . ?
C1 Na1 3.117(7) 1_545 ?
C4 C5 1.393(13) . ?
C4 C3 1.422(11) . ?
C4 Fe1 2.055(5) 1_545 ?
C5 Fe1 2.062(5) 1_545 ?
C3 Fe1 2.052(5) 1_545 ?
O1W Zn1 2.175(3) 1_565 ?
