#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:53:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179869 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/65/7016598.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_7016598
loop_
_publ_author_name
'Chen, Wen-Xian'
'Zhuang, Gui-Lin'
'Zhao, Hai-Xia'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 Magnetic and thermal properties of three ionothermally synthesized
 metal-carboxylate frameworks of [M(3)(ip)(4)][EMIm](2) (M = Co, Ni,
 Mn, H(2)ip = isophthalic acid, EMIm = 1-ethyl-3-methyl imidazolium).
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10237
_journal_page_last               10241
_journal_paper_doi               10.1039/c1dt10070j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C44 H38 Co3 N4 O16'
_chemical_formula_weight         1055.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.414(3)
_cell_length_b                   11.877(2)
_cell_length_c                   24.154(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4421.9(15)
_computing_cell_refinement       RAPID
_computing_data_collection       R-AXIS-SPIDER
_computing_data_reduction        RAPID
_computing_molecular_graphics    'SHELXTL V.5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-CS Imaging Plate'
_diffrn_measurement_method       ω
_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  0.1588
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            57119
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.8416
_exptl_absorpt_correction_T_min  0.7551
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4335
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0820P)²+1.0272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1758
_reflns_number_gt                2418
_reflns_number_total             4335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10070j.txt
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'ORTHORHOMBIC' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4421.7(15)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7016598
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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
Co1 Co 0.5000 0.5000 0.5000 0.0675(12) Uani 1 2 d S
Co2 Co 0.44997(5) 0.64049(6) 0.37531(3) 0.0753(12) Uani 1 1 d .
O1 O 0.4283(2) 0.5463(3) 0.56845(14) 0.0815(16) Uani 1 1 d .
O2 O 0.4691(3) 0.4810(4) 0.65159(16) 0.0922(17) Uani 1 1 d .
O3 O 0.3560(3) 0.9015(4) 0.79954(17) 0.0970(17) Uani 1 1 d .
O4 O 0.4458(3) 0.7596(4) 0.80559(16) 0.0897(16) Uani 1 1 d .
O5 O 0.3944(2) 0.5474(3) 0.44396(15) 0.0790(15) Uani 1 1 d .
O6 O 0.3334(3) 0.7013(4) 0.41325(17) 0.0976(17) Uani 1 1 d .
O7 O 0.0558(3) 0.8416(3) 0.50050(15) 0.0818(16) Uani 1 1 d .
O8 O 0.0288(3) 0.7584(3) 0.58232(16) 0.0912(17) Uani 1 1 d .
C1 C 0.3819(4) 0.6455(5) 0.6477(2) 0.0772(19) Uani 1 1 d .
C2 C 0.4020(4) 0.6808(5) 0.7000(2) 0.0783(19) Uani 1 1 d .
H2A H 0.4433 0.6415 0.7203 0.094 Uiso 1 1 calc R
C3 C 0.3622(4) 0.7740(5) 0.7235(2) 0.0755(19) Uani 1 1 d .
C4 C 0.2995(4) 0.8301(5) 0.6935(2) 0.087(2) Uani 1 1 d .
H4A H 0.2726 0.8931 0.7086 0.105 Uiso 1 1 calc R
C5 C 0.2761(5) 0.7936(6) 0.6412(3) 0.101(2) Uani 1 1 d .
H5A H 0.2328 0.8310 0.6217 0.122 Uiso 1 1 calc R
C6 C 0.3169(4) 0.7020(6) 0.6179(2) 0.092(2) Uani 1 1 d .
H6A H 0.3015 0.6777 0.5826 0.110 Uiso 1 1 calc R
C7 C 0.4298(4) 0.5501(5) 0.6202(2) 0.0733(18) Uani 1 1 d .
C8 C 0.3894(4) 0.8154(5) 0.7795(2) 0.082(2) Uani 1 1 d .
C9 C 0.2545(4) 0.5978(5) 0.4796(2) 0.0752(18) Uani 1 1 d .
C10 C 0.1956(4) 0.6831(5) 0.4878(2) 0.0736(18) Uani 1 1 d .
H10A H 0.2045 0.7523 0.4707 0.088 Uiso 1 1 calc R
C11 C 0.1230(4) 0.6680(5) 0.5211(2) 0.0771(19) Uani 1 1 d .
C12 C 0.1076(5) 0.5616(6) 0.5424(3) 0.107(2) Uani 1 1 d .
H12A H 0.0581 0.5486 0.5635 0.128 Uiso 1 1 calc R
C13 C 0.1649(5) 0.4750(6) 0.5326(4) 0.126(3) Uani 1 1 d .
H13A H 0.1536 0.4037 0.5467 0.152 Uiso 1 1 calc R
C14 C 0.2396(5) 0.4935(5) 0.5018(3) 0.098(2) Uani 1 1 d .
H14A H 0.2791 0.4355 0.4962 0.118 Uiso 1 1 calc R
C15 C 0.3312(4) 0.6181(5) 0.4445(2) 0.0768(19) Uani 1 1 d .
C16 C 0.0626(4) 0.7632(5) 0.5347(2) 0.0731(18) Uani 1 1 d .
C17 C 0.6114(5) 0.6916(8) 0.2426(4) 0.127(3) Uani 1 1 d .
H17A H 0.5934 0.6478 0.2724 0.153 Uiso 1 1 calc R
C18 C 0.6489(12) 0.7447(10) 0.1605(5) 0.245(9) Uani 1 1 d .
H18A H 0.6611 0.7427 0.1228 0.294 Uiso 1 1 calc R
C19 C 0.6490(8) 0.8353(8) 0.1930(5) 0.166(5) Uani 1 1 d .
H19A H 0.6631 0.9084 0.1827 0.199 Uiso 1 1 calc R
C20 C 0.6192(6) 0.8701(7) 0.2921(4) 0.144(3) Uani 1 1 d .
H20A H 0.6002 0.8254 0.3229 0.216 Uiso 1 1 calc R
H20B H 0.5784 0.9298 0.2857 0.216 Uiso 1 1 calc R
H20C H 0.6752 0.9017 0.3001 0.216 Uiso 1 1 calc R
C21 C 0.6432(10) 0.5288(12) 0.1760(5) 0.224(6) Uani 1 1 d DU
H21A H 0.7011 0.5166 0.1615 0.268 Uiso 1 1 calc R
H21B H 0.6322 0.4770 0.2063 0.268 Uiso 1 1 calc R
C22 C 0.5793(9) 0.5223(11) 0.1346(5) 0.206(6) Uani 1 1 d DU
H22A H 0.5790 0.4479 0.1190 0.308 Uiso 1 1 calc R
H22B H 0.5918 0.5762 0.1061 0.308 Uiso 1 1 calc R
H22C H 0.5235 0.5382 0.1505 0.308 Uiso 1 1 calc R
N1 N 0.6250(4) 0.8005(6) 0.2436(3) 0.116(2) Uani 1 1 d .
N2 N 0.6274(7) 0.6558(6) 0.1932(4) 0.169(4) 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'
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'
Co Co 0.3494 0.9721 '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 Co1 O1 180.00(12) . 5_666
O1 Co1 O7 89.12(16) . 4_566
O1 Co1 O7 90.88(16) 5_666 4_566
O1 Co1 O7 90.88(16) . 8_655
O1 Co1 O7 89.12(16) 5_666 8_655
O7 Co1 O7 180.0 4_566 8_655
O1 Co1 O5 88.37(14) . 5_666
O1 Co1 O5 91.63(14) 5_666 5_666
O7 Co1 O5 85.92(14) 4_566 5_666
O7 Co1 O5 94.08(14) 8_655 5_666
O1 Co1 O5 91.63(14) . .
O1 Co1 O5 88.37(14) 5_666 .
O7 Co1 O5 94.08(14) 4_566 .
O7 Co1 O5 85.92(14) 8_655 .
O5 Co1 O5 180.000(1) 5_666 .
O8 Co2 O2 102.67(19) 4_566 5_666
O8 Co2 O4 95.27(16) 4_566 7_575
O2 Co2 O4 99.68(17) 5_666 7_575
O8 Co2 O6 95.12(18) 4_566 .
O2 Co2 O6 153.95(19) 5_666 .
O4 Co2 O6 97.43(16) 7_575 .
O8 Co2 O5 98.93(15) 4_566 .
O2 Co2 O5 97.25(16) 5_666 .
O4 Co2 O5 154.91(17) 7_575 .
O6 Co2 O5 60.88(15) . .
O8 Co2 O3 152.93(16) 4_566 7_575
O2 Co2 O3 88.78(16) 5_666 7_575
O4 Co2 O3 58.32(16) 7_575 7_575
O6 Co2 O3 83.65(16) . 7_575
O5 Co2 O3 103.90(15) . 7_575
O8 Co2 C15 99.69(17) 4_566 .
O2 Co2 C15 126.5(2) 5_666 .
O4 Co2 C15 125.88(18) 7_575 .
O6 Co2 C15 29.92(16) . .
O5 Co2 C15 31.04(16) . .
O3 Co2 C15 92.63(17) 7_575 .
C7 O1 Co1 143.1(4) . .
C7 O2 Co2 124.4(4) . 5_666
C8 O3 Co2 82.9(4) . 7_576
C8 O4 Co2 97.3(4) . 7_576
C15 O5 Co2 88.5(3) . .
C15 O5 Co1 136.5(3) . .
Co2 O5 Co1 108.06(16) . .
C15 O6 Co2 90.8(4) . .
C16 O7 Co1 135.8(3) . 4_466
C16 O8 Co2 133.8(4) . 4_466
C2 C1 C6 119.3(5) . .
C2 C1 C7 121.8(5) . .
C6 C1 C7 118.9(5) . .
C1 C2 C3 121.5(5) . .
C4 C3 C2 118.8(5) . .
C4 C3 C8 120.7(5) . .
C2 C3 C8 120.5(5) . .
C3 C4 C5 120.7(6) . .
C6 C5 C4 120.2(6) . .
C5 C6 C1 119.6(6) . .
O1 C7 O2 125.6(5) . .
O1 C7 C1 117.3(5) . .
O2 C7 C1 117.1(5) . .
O3 C8 O4 121.5(5) . .
O3 C8 C3 120.4(6) . .
O4 C8 C3 118.1(5) . .
C14 C9 C10 119.9(6) . .
C14 C9 C15 120.5(5) . .
C10 C9 C15 119.5(5) . .
C9 C10 C11 121.4(5) . .
C12 C11 C10 118.1(5) . .
C12 C11 C16 120.0(5) . .
C10 C11 C16 121.9(5) . .
C13 C12 C11 120.5(6) . .
C12 C13 C14 120.5(7) . .
C9 C14 C13 119.5(6) . .
O6 C15 O5 119.5(5) . .
O6 C15 C9 120.0(5) . .
O5 C15 C9 120.5(5) . .
O6 C15 Co2 59.2(3) . .
O5 C15 Co2 60.4(3) . .
C9 C15 Co2 172.6(4) . .
O7 C16 O8 126.9(5) . .
O7 C16 C11 118.1(5) . .
O8 C16 C11 114.8(5) . .
N2 C17 N1 108.2(8) . .
C19 C18 N2 106.6(9) . .
C18 C19 N1 106.7(9) . .
C22 C21 N2 97.5(11) . .
C17 N1 C19 109.4(8) . .
C17 N1 C20 124.9(9) . .
C19 N1 C20 125.6(8) . .
C17 N2 C18 109.1(8) . .
C17 N2 C21 125.9(9) . .
C18 N2 C21 123.4(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.064(3) .
Co1 O1 2.064(3) 5_666
Co1 O7 2.069(4) 4_566
Co1 O7 2.069(4) 8_655
Co1 O5 2.191(4) 5_666
Co1 O5 2.191(4) .
Co2 O8 1.991(4) 4_566
Co2 O2 2.016(4) 5_666
Co2 O4 2.061(4) 7_575
Co2 O6 2.143(4) .
Co2 O5 2.169(4) .
Co2 O3 2.386(4) 7_575
Co2 C15 2.493(6) .
O1 C7 1.251(6) .
O2 C7 1.271(7) .
O2 Co2 2.016(4) 5_666
O3 C8 1.242(7) .
O3 Co2 2.386(4) 7_576
O4 C8 1.262(7) .
O4 Co2 2.061(4) 7_576
O5 C15 1.286(6) .
O6 C15 1.244(7) .
O7 C16 1.248(6) .
O7 Co1 2.069(4) 4_466
O8 C16 1.265(6) .
O8 Co2 1.991(4) 4_466
C1 C2 1.367(7) .
C1 C6 1.405(8) .
C1 C7 1.507(8) .
C2 C3 1.386(8) .
C3 C4 1.380(8) .
C3 C8 1.500(8) .
C4 C5 1.383(8) .
C5 C6 1.375(8) .
C9 C14 1.369(8) .
C9 C10 1.375(7) .
C9 C15 1.474(8) .
C10 C11 1.390(8) .
C11 C12 1.385(8) .
C11 C16 1.500(8) .
C12 C13 1.377(9) .
C13 C14 1.388(10) .
C17 N2 1.290(10) .
C17 N1 1.310(9) .
C18 C19 1.331(13) .
C18 N2 1.360(12) .
C19 N1 1.341(10) .
C20 N1 1.437(10) .
C21 C22 1.406(9) .
C21 N2 1.584(15) .
