#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:42:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180233 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/19/7111901.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_7111901
loop_
_publ_author_name
'Zheng Niu'
'Jian-Gong Ma'
'Wei Shi'
'Peng Cheng'
_publ_section_title
;
 Water molecule-driven reversible single-crystal to single-crystal
 transformation of a multi-metallic coordination polymer with controllable
 metal ion movement
;
_journal_name_full               Chem.Commun.
_journal_page_first              1839
_journal_paper_doi               10.1039/c3cc47559j
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'0.5(C84 H36 Co6 Gd4 N12 O72), Co1 H8 O4, 12(H0.5 O0.25)'
_chemical_formula_sum            'C42 H32 Co4 Gd2 N6 O43'
_chemical_formula_weight         1858.95
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           192
_space_group_name_Hall           '-P 6 2c'
_space_group_name_H-M_alt        'P 6/m c c'
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-11-01
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.7818(13)
_cell_length_b                   15.7818(13)
_cell_length_c                   15.0060(8)
_cell_measurement_reflns_used    1013
_cell_measurement_temperature    369
_cell_measurement_theta_max      29.0545
_cell_measurement_theta_min      3.0910
_cell_volume                     3236.7(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)

;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)

;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)

;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      369
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.9192
_diffrn_measured_fraction_theta_max 0.9412
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0513410000
_diffrn_orient_matrix_UB_12      0.0286569000
_diffrn_orient_matrix_UB_13      0.0061192000
_diffrn_orient_matrix_UB_21      0.0018904000
_diffrn_orient_matrix_UB_22      -0.0426660000
_diffrn_orient_matrix_UB_23      0.0113403000
_diffrn_orient_matrix_UB_31      0.0073677000
_diffrn_orient_matrix_UB_32      -0.0067870000
_diffrn_orient_matrix_UB_33      -0.0454670000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2535
_diffrn_reflns_theta_full        23.99
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         3.10
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)

Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light violet'
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.013
_refine_diff_density_min         -2.200
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         844
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0477
_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)+(0.0611P)²+32.5500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                649
_reflns_number_total             844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47559j.txt
_cod_data_source_block           2
_cod_original_cell_volume        3236.8(4)
_cod_database_code               7111901
#BEGIN Tags that were not found in dictionaries:
_reflns_odcompleteness_completeness 91.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x-y, x, z'
3 '-y, x-y, z'
4 '-x, -y, z'
5 '-x+y, -x, z'
6 'y, -x+y, z'
7 'x-y, -y, -z+1/2'
8 '-x, -x+y, -z+1/2'
9 'y, x, -z+1/2'
10 '-y, -x, -z+1/2'
11 '-x+y, y, -z+1/2'
12 'x, x-y, -z+1/2'
13 '-x, -y, -z'
14 '-x+y, -x, -z'
15 'y, -x+y, -z'
16 'x, y, -z'
17 'x-y, x, -z'
18 '-y, x-y, -z'
19 '-x+y, y, z-1/2'
20 'x, x-y, z-1/2'
21 '-y, -x, z-1/2'
22 'y, x, z-1/2'
23 'x-y, -y, z-1/2'
24 '-x, -x+y, 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
Gd1 Gd 0.6667 0.3333 0.2500 0.0169(4) Uani 1 6 d S
Co1 Co 0.5000 0.5000 0.5000 0.0221(6) Uani 1 4 d SD
O4 O 0.4853(7) 0.3556(7) 0.5000 0.030(2) Uani 1 2 d SD
H H 0.504(6) 0.330(4) 0.5399(7) 0.046 Uiso 0.50 1 d PD
O1 O 0.6111(5) 0.4121(5) 0.3584(4) 0.0312(16) Uani 1 1 d .
O2 O 0.6086(5) 0.5460(5) 0.4045(4) 0.0389(17) Uani 1 1 d .
C4 C 0.7304(7) 0.5673(7) 0.3017(6) 0.027(2) Uani 1 1 d .
C5 C 0.7776(7) 0.6658(7) 0.3034(7) 0.040(3) Uani 1 1 d U
H5 H 0.7560 0.6987 0.3400 0.047 Uiso 1 1 calc R
C6 C 0.6428(7) 0.5046(7) 0.3596(5) 0.026(2) Uani 1 1 d .
N7 N 0.7578(4) 0.5156(7) 0.2500 0.023(2) Uani 1 2 d S
C8 C 0.8584(6) 0.7168(12) 0.2500 0.053(4) Uani 1 2 d SU
Co2 Co 1.0000 1.0000 0.5000 0.0348(11) Uani 1 12 d S
O3 O 0.9159(12) 0.8163(10) 0.2802(8) 0.045(4) Uani 0.50 1 d PU
O6 O 0.901(4) 0.702(3) 0.5000 0.029(11) Uani 0.20 2 d SPU
O6' O 0.957(2) 0.721(2) 0.5000 0.030(7) Uani 0.30 2 d SPU
O5' O 0.887(3) 0.929(3) 0.403(3) 0.040(9) Uani 0.17 1 d PU
O5 O 0.894(3) 0.860(3) 0.470(3) 0.061(14) Uani 0.17 1 d PU
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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'
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
O1 Gd1 O1 81.0(2) 5_665 .
O1 Gd1 O1 128.1(3) 3_655 10_665
O1 Gd1 O1 81.0(2) 12 10_665
O1 Gd1 O1 128.1(3) 11_655 .
O1 Gd1 O1 83.5(3) 10_665 .
O1 Gd1 O1 81.0(2) 3_655 .
O1 Gd1 O1 144.0(3) 12 .
O1 Gd1 O1 81.0(2) 11_655 10_665
O1 Gd1 O1 81.0(2) 11_655 12
O1 Gd1 O1 128.1(3) 5_665 12
O1 Gd1 O1 83.5(3) 5_665 11_655
O1 Gd1 O1 81.0(2) 5_665 3_655
O1 Gd1 O1 144.0(3) 5_665 10_665
O1 Gd1 O1 83.5(3) 12 3_655
O1 Gd1 O1 144.0(3) 11_655 3_655
O1 Gd1 N7 72.01(15) . 3_655
O1 Gd1 N7 72.01(15) 5_665 .
O1 Gd1 N7 64.05(15) 10_665 3_655
O1 Gd1 N7 64.05(15) 3_655 3_655
O1 Gd1 N7 64.05(15) 11_655 .
O1 Gd1 N7 64.05(15) . .
O1 Gd1 N7 72.01(15) 10_665 .
O1 Gd1 N7 138.27(14) 3_655 .
O1 Gd1 N7 138.27(14) 12 .
O1 Gd1 N7 138.27(14) 10_665 5_665
O1 Gd1 N7 72.01(15) 3_655 5_665
O1 Gd1 N7 64.05(15) 12 5_665
O1 Gd1 N7 72.02(15) 11_655 5_665
O1 Gd1 N7 64.05(15) 5_665 5_665
O1 Gd1 N7 72.01(15) 12 3_655
O1 Gd1 N7 138.27(14) 11_655 3_655
O1 Gd1 N7 138.27(14) 5_665 3_655
O1 Gd1 N7 138.27(14) . 5_665
N7 Gd1 N7 120.0 3_655 .
N7 Gd1 N7 120.000(1) 5_665 .
N7 Gd1 N7 120.0 5_665 3_655
O4 Co1 O4 180.000(2) . 13_666
O2 Co1 O4 89.8(2) . 13_666
O2 Co1 O4 90.2(2) 16_556 .
O2 Co1 O4 89.8(2) 13_666 .
O2 Co1 O4 89.8(2) 16_556 13_666
O2 Co1 O4 90.2(2) 13_666 13_666
O2 Co1 O4 90.2(2) 4_665 13_666
O2 Co1 O4 89.8(2) 4_665 .
O2 Co1 O4 90.2(2) . .
O2 Co1 O2 87.8(4) 4_665 13_666
O2 Co1 O2 179.999(1) . 13_666
O2 Co1 O2 92.2(4) . 4_665
O2 Co1 O2 92.2(4) 13_666 16_556
O2 Co1 O2 179.998(1) 4_665 16_556
O2 Co1 O2 87.8(4) . 16_556
C6 O1 Gd1 123.3(5) . .
C6 O2 Co1 134.2(6) . .
C5 C4 C6 122.9(9) . .
N7 C4 C5 123.4(9) . .
N7 C4 C6 113.6(8) . .
C4 C5 C8 118.8(11) . .
O1 C6 C4 116.5(8) . .
O2 C6 O1 125.7(9) . .
O2 C6 C4 117.8(9) . .
C4 N7 Gd1 121.7(5) 11_655 .
C4 N7 Gd1 121.7(5) . .
C4 N7 C4 116.6(11) 11_655 .
C5 C8 C5 119.1(15) 11_655 .
C5 C8 O3 110.5(9) . .
C5 C8 O3 127.5(10) 11_655 .
C5 C8 O3 127.5(10) . 11_655
C5 C8 O3 110.5(9) 11_655 11_655
O3 C8 O3 38.1(11) 11_655 .
O5 Co2 O5 25(2) 18_766 3_765
O5 Co2 O5 58.4(3) 4_775 3_765
O5 Co2 O5 64.7(8) 13_776 3_765
O5 Co2 O5 115.3(8) . 3_765
O5 Co2 O5 58.4(3) 5_675 6_565
O5 Co2 O5 64.7(8) 14_676 6_565
O5 Co2 O5 121.6(3) 17_656 6_565
O5 Co2 O5 115.3(8) 2_655 6_565
O5 Co2 O5 58.4(3) 2_655 3_765
O5 Co2 O5 64.7(8) 4_775 18_766
O5 Co2 O5 58.4(3) 13_776 18_766
O5 Co2 O5 121.6(3) . 18_766
O5 Co2 O5 121.6(3) 16_556 3_765
O5 Co2 O5 115.3(8) 5_675 3_765
O5 Co2 O5 121.6(3) 14_676 3_765
O5 Co2 O5 64.7(8) 17_656 3_765
O5 Co2 O5 64.7(8) 16_556 6_565
O5 Co2 O5 115.3(8) 13_776 15_566
O5 Co2 O5 64.7(8) . 15_566
O5 Co2 O5 58.4(3) 16_556 15_566
O5 Co2 O5 64.7(8) 5_675 15_566
O5 Co2 O5 25(2) 6_565 15_566
O5 Co2 O5 179.998(3) 3_765 15_566
O5 Co2 O5 155(2) 18_766 15_566
O5 Co2 O5 121.6(3) 4_775 15_566
O5 Co2 O5 179.998(3) 18_766 6_565
O5 Co2 O5 115.3(8) 4_775 6_565
O5 Co2 O5 121.6(3) 13_776 6_565
O5 Co2 O5 58.4(3) . 6_565
O5 Co2 O5 58.4(3) 14_676 15_566
O5 Co2 O5 115.3(8) 17_656 15_566
O5 Co2 O5 121.6(3) 2_655 15_566
O5 Co2 O5 155(2) 3_765 6_565
O5 Co2 O5 64.7(8) 17_656 .
O5 Co2 O5 58.4(3) 2_655 .
O5 Co2 O5 121.6(3) 5_675 16_556
O5 Co2 O5 115.3(8) 14_676 16_556
O5 Co2 O5 121.6(3) 2_655 13_776
O5 Co2 O5 25(2) 16_556 .
O5 Co2 O5 115.3(8) 5_675 .
O5 Co2 O5 121.6(3) 14_676 .
O5 Co2 O5 155(2) 2_655 5_675
O5 Co2 O5 155(2) 17_656 14_676
O5 Co2 O5 180.00(2) 2_655 14_676
O5 Co2 O5 25(2) 2_655 17_656
O5 Co2 O5 58.4(3) 17_656 16_556
O5 Co2 O5 64.7(8) 2_655 16_556
O5 Co2 O5 25(2) 14_676 5_675
O5 Co2 O5 180.00(2) 17_656 5_675
O5 Co2 O5 115.3(8) 17_656 13_776
O5 Co2 O5 64.7(8) 2_655 18_766
O5 Co2 O5 25(2) 13_776 4_775
O5 Co2 O5 155(2) . 4_775
O5 Co2 O5 179.999(8) 16_556 4_775
O5 Co2 O5 115.3(8) 16_556 18_766
O5 Co2 O5 121.6(3) 5_675 18_766
O5 Co2 O5 115.3(8) 14_676 18_766
O5 Co2 O5 58.4(3) 17_656 18_766
O5 Co2 O5 180(2) . 13_776
O5 Co2 O5 155(2) 16_556 13_776
O5 Co2 O5 64.7(8) 5_675 13_776
O5 Co2 O5 58.4(3) 14_676 13_776
O5 Co2 O5 58.4(3) 5_675 4_775
O5 Co2 O5 64.7(8) 14_676 4_775
O5 Co2 O5 121.6(3) 17_656 4_775
O5 Co2 O5 115.3(8) 2_655 4_775
O3 O3 C8 70.9(5) 11_655 .
O5' O5' Co2 68.6(4) 6_565 .
O5' O5' Co2 68.6(4) 2_655 .
O5' O5' O5' 120.00(4) 6_565 2_655
O5 O5' Co2 68(2) 6_565 .
O5 O5' Co2 66(2) . .
O5 O5' O5' 63(3) 6_565 6_565
O5 O5' O5' 133(2) . 6_565
O5 O5' O5' 130(2) 6_565 2_655
O5 O5' O5' 51(2) . 2_655
O5 O5' O5 88(3) 6_565 .
O5' O5 Co2 75(3) 2_655 .
O5' O5 Co2 72(2) . .
O5' O5 O5' 66(3) 2_655 .
O5 O5 Co2 77.3(11) 16_556 .
O5 O5 O5' 131(2) 16_556 .
O5 O5 O5' 139(2) 16_556 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.459(6) 3_655
Gd1 O1 2.459(6) 10_665
Gd1 O1 2.459(6) .
Gd1 O1 2.459(6) 5_665
Gd1 O1 2.459(6) 11_655
Gd1 O1 2.459(6) 12
Gd1 N7 2.491(10) .
Gd1 N7 2.491(10) 3_655
Gd1 N7 2.491(10) 5_665
Co1 O4 2.172(9) .
Co1 O4 2.172(9) 13_666
Co1 O2 2.067(6) 16_556
Co1 O2 2.067(6) .
Co1 O2 2.067(6) 4_665
Co1 O2 2.067(6) 13_666
O1 C6 1.285(11) .
O2 C6 1.236(10) .
C4 C5 1.346(13) .
C4 C6 1.508(12) .
C4 N7 1.345(10) .
C5 C8 1.374(13) .
N7 C4 1.345(10) 11_655
C8 C5 1.374(13) 11_655
C8 O3 1.44(2) .
C8 O3 1.44(2) 11_655
Co2 O5 2.05(4) 18_766
Co2 O5 2.05(4) 4_775
Co2 O5 2.05(4) 13_776
Co2 O5 2.05(4) 15_566
Co2 O5 2.05(4) 6_565
Co2 O5 2.05(4) 3_765
Co2 O5 2.05(4) 14_676
Co2 O5 2.05(4) 17_656
Co2 O5 2.05(4) 2_655
Co2 O5 2.05(4) .
Co2 O5 2.05(4) 16_556
Co2 O5 2.05(4) 5_675
O3 O3 0.94(2) 11_655
O6 O6' 0.77(5) .
O5' O5' 1.56(4) 6_565
O5' O5' 1.56(4) 2_655
O5' O5 1.33(5) 6_565
O5' O5 1.53(6) .
O5 O5' 1.33(5) 2_655
O5 O5 0.90(8) 16_556
