#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/41/7204102.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_7204102
loop_
_publ_author_name
'Kumagai, Hitoshi'
'Akita-Tanaka, Motoko'
'Inoue, Katsuya'
'Kurmoo, Mohamedally'
_publ_section_title
;
 Hydrothermal synthesis and characterization of a new 3D-network
 containing the versatile cis,cis-cyclohexane-1,3,5-tricarboxylate
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2146
_journal_paper_doi               10.1039/b101531l
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C18 H38 Ni3 O21'
_chemical_formula_weight         766.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Feb 28 14:46:55 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                108.598(3)
_cell_angle_beta                 92.300(3)
_cell_angle_gamma                109.814(3)
_cell_formula_units_Z            1
_cell_length_a                   7.694(1)
_cell_length_b                   9.210(1)
_cell_length_c                   10.764(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    288.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     670.66(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      288.2
_diffrn_measurement_device       'Bruker Smart Apex'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.90
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3986
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             398.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   4.113
_refine_ls_goodness_of_fit_obs   4.378
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_obs          0.0483
_refine_ls_shift/esd_max         0.1386
_refine_ls_shift/esd_mean        0.0042
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00002|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0611
_refine_ls_wR_factor_obs         0.0605
_reflns_number_observed          2503
_reflns_number_total             2866
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b101531l.txt
_cod_data_source_block           Ni(1_3_5-cyclo)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00002|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        670.6(2)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C18 H38 O21 Ni3 '
_cod_database_code               7204102
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
Ni1 0.5000 0.0000 0.0000 0.0149(2) Uani d . 0.50 S
Ni2 0.14973(9) 0.13415(7) 0.12783(6) 0.0154(2) Uani d . 1.00 .
O1 0.3949(5) 0.0900(4) -0.1272(3) 0.024(1) Uani d . 1.00 .
O2 0.1092(5) 0.0517(4) -0.0763(3) 0.0217(9) Uani d . 1.00 .
O3 0.2850(5) -0.0291(4) 0.1198(3) 0.0207(9) Uani d . 1.00 .
O4 0.3965(5) 0.3173(4) 0.1555(4) 0.0244(10) Uani d . 1.00 .
O5 0.0203(6) 0.2989(5) 0.1244(4) 0.034(1) Uani d . 1.00 .
O6 0.3605(5) -0.2353(4) -0.1252(3) 0.0231(10) Uani d . 1.00 .
O7 0.3633(7) 0.1003(6) 0.3743(4) 0.056(2) Uani d . 1.00 .
O8 0.1473(5) 0.1891(4) 0.3238(3) 0.027(1) Uani d . 1.00 .
O9 0.7953(9) 0.3469(7) 0.8319(8) 0.108(3) Uani d . 1.00 .
O10 0.735(1) 0.254(1) 0.5625(10) 0.152(4) Uani d . 1.00 .
O11 0.962(2) 0.404(2) 0.426(1) 0.143(8) Uani d . 0.50 .
C1 0.2401(7) 0.1014(5) -0.1412(4) 0.017(1) Uani d . 1.00 .
C2 0.2009(7) 0.1891(6) -0.2319(4) 0.018(1) Uani d . 1.00 .
C3 0.2545(7) 0.1278(6) -0.3703(5) 0.021(1) Uani d . 1.00 .
C4 0.2192(7) 0.2275(6) -0.4505(4) 0.019(1) Uani d . 1.00 .
C5 0.3461(7) 0.4112(6) -0.3818(5) 0.020(1) Uani d . 1.00 .
C6 0.2969(7) 0.4786(6) -0.2429(5) 0.018(1) Uani d . 1.00 .
C7 0.3164(7) 0.3749(6) -0.1596(5) 0.020(1) Uani d . 1.00 .
C8 0.2472(8) 0.1655(6) 0.4054(5) 0.022(1) Uani d . 1.00 .
C9 0.5662(7) 0.3436(6) 0.1689(5) 0.019(1) Uani d . 1.00 .
H1 0.3829 0.1419 -0.3610 0.0245 Uiso calc . 1.00 .
H2 0.1799 0.0140 -0.4146 0.0245 Uiso calc . 1.00 .
H3 0.4737 0.4217 -0.3733 0.0239 Uiso calc . 1.00 .
H4 0.3272 0.4723 -0.4341 0.0239 Uiso calc . 1.00 .
H5 0.2738 0.4113 -0.0779 0.0237 Uiso calc . 1.00 .
H6 0.4445 0.3901 -0.1424 0.0237 Uiso calc . 1.00 .
H7 0.1954 -0.1388 0.0829 0.0244 Uiso calc . 1.00 .
H8 0.3390 -0.0090 0.2072 0.0244 Uiso calc . 1.00 .
H9 0.0623 0.3911 0.2064 0.0408 Uiso calc . 1.00 .
H10 0.0543 0.3396 0.0537 0.0408 Uiso calc . 1.00 .
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O 0 21 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C 0 18 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 38 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Ni 0 3 0.339 1.112
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Ni(1) O(1) 180.0 1_555 1_555 2_655 yes
O(1) Ni(1) O(3) 100.0(1) 1_555 1_555 1_555 yes
O(1) Ni(1) O(3) 80.0(1) 1_555 1_555 2_655 yes
O(1) Ni(1) O(6) 90.9(1) 1_555 1_555 1_555 yes
O(1) Ni(1) O(6) 89.1(1) 1_555 1_555 2_655 yes
O(1) Ni(1) O(3) 80.0(1) 2_655 1_555 1_555 yes
O(1) Ni(1) O(3) 100.0(1) 2_655 1_555 2_655 yes
O(1) Ni(1) O(6) 89.1(1) 2_655 1_555 1_555 yes
O(1) Ni(1) O(6) 90.9(1) 2_655 1_555 2_655 yes
O(3) Ni(1) O(3) 180.0 1_555 1_555 2_655 yes
O(3) Ni(1) O(6) 89.4(1) 1_555 1_555 1_555 yes
O(3) Ni(1) O(6) 90.6(1) 1_555 1_555 2_655 yes
O(3) Ni(1) O(6) 90.6(1) 2_655 1_555 1_555 yes
O(3) Ni(1) O(6) 89.4(1) 2_655 1_555 2_655 yes
O(6) Ni(1) O(6) 180.0 1_555 1_555 2_655 yes
O(2) Ni(2) O(2) 77.2(1) 1_555 1_555 2_555 yes
O(2) Ni(2) O(3) 88.2(1) 1_555 1_555 1_555 yes
O(2) Ni(2) O(4) 96.1(1) 1_555 1_555 1_555 yes
O(2) Ni(2) O(5) 88.5(1) 1_555 1_555 1_555 yes
O(2) Ni(2) O(8) 170.8(1) 1_555 1_555 1_555 yes
O(2) Ni(2) O(3) 92.2(1) 2_555 1_555 1_555 yes
O(2) Ni(2) O(4) 172.7(1) 2_555 1_555 1_555 yes
O(2) Ni(2) O(5) 89.0(1) 2_555 1_555 1_555 yes
O(2) Ni(2) O(8) 93.6(1) 2_555 1_555 1_555 yes
O(3) Ni(2) O(4) 90.4(1) 1_555 1_555 1_555 yes
O(3) Ni(2) O(5) 176.3(1) 1_555 1_555 1_555 yes
O(3) Ni(2) O(8) 92.9(1) 1_555 1_555 1_555 yes
O(4) Ni(2) O(5) 88.0(1) 1_555 1_555 1_555 yes
O(4) Ni(2) O(8) 93.0(2) 1_555 1_555 1_555 yes
O(5) Ni(2) O(8) 90.6(1) 1_555 1_555 1_555 yes
Ni(1) O(1) C(1) 129.5(3) 1_555 1_555 1_555 yes
Ni(2) O(2) Ni(2) 102.8(1) 1_555 1_555 2_555 yes
Ni(2) O(2) C(1) 122.2(3) 1_555 1_555 1_555 yes
Ni(2) O(2) C(1) 134.3(3) 2_555 1_555 1_555 yes
Ni(1) O(3) Ni(2) 111.4(1) 1_555 1_555 1_555 yes
Ni(1) O(3) H(7) 109.0(2) 1_555 1_555 1_555 no
Ni(1) O(3) H(8) 109.2(3) 1_555 1_555 1_555 no
Ni(2) O(3) H(7) 108.7(3) 1_555 1_555 1_555 no
Ni(2) O(3) H(8) 108.9(2) 1_555 1_555 1_555 no
H(7) O(3) H(8) 109.6(3) 1_555 1_555 1_555 no
Ni(2) O(4) C(9) 140.1(3) 1_555 1_555 1_555 yes
Ni(2) O(5) H(9) 109.7(3) 1_555 1_555 1_555 no
Ni(2) O(5) H(10) 109.6(3) 1_555 1_555 1_555 no
H(9) O(5) H(10) 108.0(4) 1_555 1_555 1_555 no
Ni(1) O(6) C(9) 125.3(3) 1_555 1_555 2_655 yes
Ni(2) O(8) C(8) 127.3(3) 1_555 1_555 1_555 yes
O(1) C(1) O(2) 123.5(4) 1_555 1_555 1_555 yes
O(1) C(1) C(2) 120.1(4) 1_555 1_555 1_555 yes
O(2) C(1) C(2) 116.3(4) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 112.7(4) 1_555 1_555 1_555 yes
C(1) C(2) C(7) 106.3(4) 1_555 1_555 1_555 yes
C(3) C(2) C(7) 110.5(4) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 108.8(4) 1_555 1_555 1_555 yes
C(2) C(3) H(1) 109.7(4) 1_555 1_555 1_555 no
C(2) C(3) H(2) 109.6(4) 1_555 1_555 1_555 no
C(4) C(3) H(1) 109.8(4) 1_555 1_555 1_555 no
C(4) C(3) H(2) 109.6(4) 1_555 1_555 1_555 no
H(1) C(3) H(2) 109.4(5) 1_555 1_555 1_555 no
C(3) C(4) C(5) 109.7(4) 1_555 1_555 1_555 yes
C(3) C(4) C(8) 113.5(4) 1_555 1_555 1_554 yes
C(5) C(4) C(8) 110.2(4) 1_555 1_555 1_554 yes
C(4) C(5) C(6) 109.5(4) 1_555 1_555 1_555 yes
C(4) C(5) H(3) 109.5(4) 1_555 1_555 1_555 no
C(4) C(5) H(4) 109.4(4) 1_555 1_555 1_555 no
C(6) C(5) H(3) 109.6(4) 1_555 1_555 1_555 no
C(6) C(5) H(4) 109.6(4) 1_555 1_555 1_555 no
H(3) C(5) H(4) 109.2(5) 1_555 1_555 1_555 no
C(5) C(6) C(7) 110.2(4) 1_555 1_555 1_555 yes
C(5) C(6) C(9) 109.9(4) 1_555 1_555 2_665 yes
C(7) C(6) C(9) 107.3(4) 1_555 1_555 2_665 yes
C(2) C(7) C(6) 112.1(4) 1_555 1_555 1_555 yes
C(2) C(7) H(5) 108.7(4) 1_555 1_555 1_555 no
C(2) C(7) H(6) 108.8(4) 1_555 1_555 1_555 no
C(6) C(7) H(5) 108.9(4) 1_555 1_555 1_555 no
C(6) C(7) H(6) 108.9(4) 1_555 1_555 1_555 no
H(5) C(7) H(6) 109.5(5) 1_555 1_555 1_555 no
O(7) C(8) O(8) 123.8(5) 1_555 1_555 1_555 yes
O(7) C(8) C(4) 121.1(4) 1_555 1_555 1_556 yes
O(8) C(8) C(4) 115.1(4) 1_555 1_555 1_556 yes
O(4) C(9) O(6) 125.8(5) 1_555 1_555 2_655 yes
O(4) C(9) C(6) 117.9(4) 1_555 1_555 2_665 yes
O(6) C(9) C(6) 116.3(4) 2_655 1_555 2_665 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni(1) O(1) 2.075(3) 1_555 1_555 yes
Ni(1) O(1) 2.075(3) 1_555 2_655 yes
Ni(1) O(3) 2.136(3) 1_555 1_555 yes
Ni(1) O(3) 2.136(3) 1_555 2_655 yes
Ni(1) O(6) 2.027(3) 1_555 1_555 yes
Ni(1) O(6) 2.027(3) 1_555 2_655 yes
Ni(2) O(2) 2.054(3) 1_555 1_555 yes
Ni(2) O(2) 2.049(3) 1_555 2_555 yes
Ni(2) O(3) 2.083(3) 1_555 1_555 yes
Ni(2) O(4) 2.001(4) 1_555 1_555 yes
Ni(2) O(5) 2.086(4) 1_555 1_555 yes
Ni(2) O(8) 2.009(3) 1_555 1_555 yes
O(1) C(1) 1.237(6) 1_555 1_555 yes
O(2) C(1) 1.289(6) 1_555 1_555 yes
O(4) C(9) 1.238(6) 1_555 1_555 yes
O(6) C(9) 1.280(6) 1_555 2_655 yes
O(7) C(8) 1.237(6) 1_555 1_555 yes
O(8) C(8) 1.261(6) 1_555 1_555 yes
C(1) C(2) 1.530(6) 1_555 1_555 yes
C(2) C(3) 1.542(6) 1_555 1_555 yes
C(2) C(7) 1.545(6) 1_555 1_555 yes
C(3) C(4) 1.522(6) 1_555 1_555 yes
C(4) C(5) 1.545(7) 1_555 1_555 yes
C(4) C(8) 1.524(6) 1_555 1_554 yes
C(5) C(6) 1.542(6) 1_555 1_555 yes
C(6) C(7) 1.539(6) 1_555 1_555 yes
C(6) C(9) 1.535(7) 1_555 2_665 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) O(9) 3.334(7) 1_555 1_554 ?
O(3) O(9) 2.998(7) 1_555 2_656 ?
O(5) O(9) 2.951(7) 1_555 2_666 ?
O(5) O(11) 3.17(1) 1_555 1_455 ?
O(6) C(7) 3.385(6) 1_555 1_545 ?
O(6) C(5) 3.498(6) 1_555 1_545 ?
O(6) O(11) 3.55(1) 1_555 2_655 ?
O(7) C(3) 2.865(6) 1_555 1_556 ?
O(7) O(10) 3.04(1) 1_555 1_555 ?
O(7) C(5) 3.256(6) 1_555 1_556 ?
O(7) O(10) 3.39(1) 1_555 2_656 ?
O(8) O(11) 2.80(1) 1_555 1_455 ?
O(8) C(5) 3.149(6) 1_555 1_556 ?
O(9) O(10) 2.72(1) 1_555 1_555 ?
O(10) O(11) 2.64(2) 1_555 1_555 ?
O(10) O(11) 3.18(2) 1_555 2_766 ?
O(10) C(3) 3.496(10) 1_555 2_655 ?
O(11) C(6) 3.39(1) 1_555 2_665 ?
O(11) C(4) 3.42(1) 1_555 1_656 ?
O(11) C(5) 3.45(1) 1_555 2_665 ?
O(11) C(5) 3.51(1) 1_555 1_656 ?
O(11) C(8) 3.56(1) 1_555 1_655 ?
