#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:05:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179501 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/98/4339842.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_4339842
loop_
_publ_author_name
'Yang, Guo-Dong'
'Dai, Jing-Cao'
'Lian, Yun-Xia'
'Wu, Wen-Shi'
'Lin, Jian-Ming'
'Hu, Sheng-Min'
'Sheng, Tian-Lu'
'Fu, Zhi-Yong'
'Wu, Xin-Tao'
_publ_section_title
;
 [Ph(3)PCH(2)Ph](2)[Zn(3)(tp)(3)Cl(2)] and Ni(3)(tma)(2)(H(2)O)(8): two
 unusual claylike frameworks of metal-polycarboxylate coordination
 polymers (tp = terephthalate, tma = trimesate).
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7910
_journal_page_last               7916
_journal_paper_doi               10.1021/ic700882n
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C18 H22 Ni3 O20'
_chemical_formula_weight         734.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                112.675(2)
_cell_angle_beta                 94.0070(10)
_cell_angle_gamma                106.411(2)
_cell_formula_units_Z            1
_cell_length_a                   6.6643(8)
_cell_length_b                   9.6222(11)
_cell_length_c                   10.0889(11)
_cell_measurement_temperature    293(2)
_cell_volume                     560.82(11)
_computing_cell_refinement       'Siemens saint'
_computing_data_collection       'Siemens Smart'
_computing_data_reduction        'Siemens saint'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'ω 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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2852
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    2.600
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.674464
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         1908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0538
_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)+(0.0890P)²+0.8800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                1410
_reflns_number_total             1908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700882n-file002.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339842
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
_atom_site_refinement_flags
Ni1 Ni 0.08473(15) -0.36276(10) -0.23382(9) 0.0242(3) Uani 1 1 d .
Ni2 Ni 0.0000 0.0000 0.0000 0.0148(3) Uani 1 2 d S
O1 O 0.0994(8) -0.2153(5) -0.3368(5) 0.0247(11) Uani 1 1 d .
O2 O 0.2124(8) 0.0155(6) -0.1327(5) 0.0296(12) Uani 1 1 d .
O3 O 0.6000(8) 0.5246(6) -0.1568(5) 0.0317(12) Uani 1 1 d .
O4 O 0.7762(8) 0.4823(6) -0.3402(5) 0.0298(12) Uani 1 1 d .
O5 O 0.2400(8) 0.0512(6) -0.8223(5) 0.0262(11) Uani 1 1 d .
O6 O 0.1356(9) -0.1874(6) -0.8140(5) 0.0369(14) Uani 1 1 d .
O7 O 0.1179(11) -0.5114(6) -0.1344(6) 0.0470(16) Uani 1 1 d .
O8 O 0.3957(9) -0.2317(7) -0.1161(6) 0.0473(16) Uani 1 1 d .
O9 O 0.1934(9) -0.5027(7) -0.4048(5) 0.0380(13) Uani 1 1 d .
O10 O -0.0439(8) -0.2397(5) -0.0653(4) 0.0228(11) Uani 1 1 d .
C1 C 0.2611(10) 0.0268(8) -0.3576(7) 0.0195(14) Uani 1 1 d .
C2 C 0.3838(10) 0.1895(8) -0.2836(7) 0.0192(14) Uani 1 1 d .
H2 H 0.4116 0.2400 -0.1817 0.023 Uiso 1 1 calc R
C3 C 0.4641(11) 0.2751(8) -0.3641(7) 0.0216(15) Uani 1 1 d .
C4 C 0.4116(11) 0.2033(8) -0.5157(7) 0.0234(15) Uani 1 1 d .
H4 H 0.4605 0.2623 -0.5684 0.028 Uiso 1 1 calc R
C5 C 0.2844(10) 0.0413(8) -0.5901(7) 0.0208(14) Uani 1 1 d .
C6 C 0.2163(10) -0.0463(8) -0.5090(7) 0.0218(15) Uani 1 1 d .
H6 H 0.1399 -0.1552 -0.5577 0.026 Uiso 1 1 calc R
C7 C 0.1844(10) -0.0640(8) -0.2686(7) 0.0208(15) Uani 1 1 d .
C8 C 0.6219(11) 0.4398(8) -0.2803(7) 0.0249(16) Uani 1 1 d .
C9 C 0.2168(11) -0.0380(9) -0.7536(7) 0.0256(16) Uani 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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 Ni1 O9 87.7(2) . .
O1 Ni1 O10 95.27(18) . .
O9 Ni1 O10 175.3(2) . .
O1 Ni1 O8 91.5(2) . .
O9 Ni1 O8 90.9(2) . .
O10 Ni1 O8 92.6(2) . .
O1 Ni1 O4 96.59(19) . 1_445
O9 Ni1 O4 88.0(2) . 1_445
O10 Ni1 O4 88.05(19) . 1_445
O8 Ni1 O4 171.8(2) . 1_445
O1 Ni1 O7 171.0(2) . .
O9 Ni1 O7 86.3(2) . .
O10 Ni1 O7 91.1(2) . .
O8 Ni1 O7 82.0(3) . .
O4 Ni1 O7 89.9(2) 1_445 .
O2 Ni2 O2 180.0(2) . 2
O2 Ni2 O10 89.25(19) . 2
O2 Ni2 O10 90.75(19) 2 2
O2 Ni2 O10 90.75(19) . .
O2 Ni2 O10 89.25(19) 2 .
O10 Ni2 O10 180.0(3) 2 .
O2 Ni2 O5 87.29(19) . 2_554
O2 Ni2 O5 92.71(19) 2 2_554
O10 Ni2 O5 88.33(18) 2 2_554
O10 Ni2 O5 91.67(18) . 2_554
O2 Ni2 O5 92.71(19) . 1_556
O2 Ni2 O5 87.29(19) 2 1_556
O10 Ni2 O5 91.67(18) 2 1_556
O10 Ni2 O5 88.33(18) . 1_556
O5 Ni2 O5 180.00(18) 2_554 1_556
C7 O1 Ni1 122.1(4) . .
C7 O2 Ni2 128.2(4) . .
C8 O4 Ni1 126.9(4) . 1_665
C9 O5 Ni2 120.7(4) . 1_554
Ni1 O10 Ni2 122.0(2) . .
C6 C1 C2 119.9(6) . .
C6 C1 C7 121.7(6) . .
C2 C1 C7 118.4(6) . .
C3 C2 C1 119.5(6) . .
C4 C3 C2 120.4(6) . .
C4 C3 C8 122.2(6) . .
C2 C3 C8 117.2(6) . .
C3 C4 C5 120.1(6) . .
C6 C5 C4 119.1(6) . .
C6 C5 C9 119.4(6) . .
C4 C5 C9 121.4(6) . .
C1 C6 C5 120.8(6) . .
O2 C7 O1 125.5(6) . .
O2 C7 C1 117.2(6) . .
O1 C7 C1 117.3(5) . .
O3 C8 O4 124.2(6) . .
O3 C8 C3 119.2(6) . .
O4 C8 C3 116.7(6) . .
O6 C9 O5 124.3(6) . .
O6 C9 C5 117.7(6) . .
O5 C9 C5 118.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.043(5) .
Ni1 O9 2.061(5) .
Ni1 O10 2.062(4) .
Ni1 O8 2.079(6) .
Ni1 O4 2.080(5) 1_445
Ni1 O7 2.086(5) .
Ni2 O2 2.029(4) .
Ni2 O2 2.029(4) 2
Ni2 O10 2.064(4) 2
Ni2 O10 2.064(4) .
Ni2 O5 2.119(4) 2_554
Ni2 O5 2.119(4) 1_556
O1 C7 1.273(8) .
O2 C7 1.255(8) .
O3 C8 1.244(8) .
O4 C8 1.277(8) .
O4 Ni1 2.080(5) 1_665
O5 C9 1.280(8) .
O5 Ni2 2.119(4) 1_554
O6 C9 1.253(8) .
C1 C6 1.381(9) .
C1 C2 1.402(9) .
C1 C7 1.500(9) .
C2 C3 1.398(9) .
C3 C4 1.382(9) .
C3 C8 1.494(9) .
C4 C5 1.405(9) .
C5 C6 1.397(9) .
C5 C9 1.496(9) .
