#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:09:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179525 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/22/4342261.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_4342261
loop_
_publ_author_name
'Ding, Qing-Rong'
'Li, Li-Ming'
'Zhang, Lei'
'Zhang, Jian'
_publ_section_title
;
 Multiarylpolycarboxylate-mediated hybrid cobalt phosphate frameworks with
 supramolecular zeolitic topology and unusual i(2)o(2) connectivity.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1209
_journal_page_last               1211
_journal_paper_doi               10.1021/ic502895u
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C36 H51 Cl Co5 N6 O18 P3'
_chemical_formula_weight         1278.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   13.809
_cell_length_b                   13.809
_cell_length_c                   30.004
_cell_measurement_reflns_used    10311
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5359
_cell_measurement_theta_min      2.0363
_cell_volume                     4954.893
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            25517
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.865
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7582
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0895P)²+7.3030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                2662
_reflns_number_total             2914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502895u_si_002.cif
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342260--4342261.cif.
;
_cod_original_cell_volume        4955.0
_cod_original_sg_symbol_H-M      'P-3c1 '
_cod_database_code               4342261
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'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
Co1 Co 0.64226(4) 0.09780(4) 0.462948(16) 0.0212(2) Uani 1 1 d .
Co2 Co 0.6667 0.3333 0.42564(3) 0.0191(3) Uani 1 3 d S
Co3 Co 0.6667 0.3333 0.56486(3) 0.0268(3) Uani 1 3 d S
P1 P 0.47785(9) 0.15884(8) 0.50138(3) 0.0228(3) Uani 1 1 d .
Cl1 Cl 0.6667 0.3333 0.64154(7) 0.0565(7) Uani 1 3 d S
O3 O 0.5675(2) 0.1895(2) 0.46468(9) 0.0251(6) Uani 1 1 d .
O1 O 0.7008(3) 0.2334(3) 0.38245(10) 0.0353(7) Uani 1 1 d .
O2 O 0.6297(3) 0.0543(3) 0.40001(9) 0.0407(8) Uani 1 1 d .
C2 C 0.6382(4) 0.0999(4) 0.32393(14) 0.0309(10) Uani 1 1 d .
O5 O 0.4009(2) 0.0327(2) 0.50050(10) 0.0290(7) Uani 1 1 d .
C1 C 0.6577(4) 0.1326(4) 0.37229(14) 0.0299(9) Uani 1 1 d .
O4 O 0.4083(3) 0.2138(3) 0.49064(12) 0.0373(8) Uani 1 1 d .
C3 C 0.5805(4) -0.0096(4) 0.31176(14) 0.0322(10) Uani 1 1 d .
H3A H 0.5523 -0.0644 0.3337 0.039 Uiso 1 1 calc R
O6 O 0.5353(3) 0.1965(3) 0.54655(10) 0.0460(9) Uani 1 1 d .
C5 C 0.6797(4) 0.1843(4) 0.29080(14) 0.0357(10) Uani 1 1 d .
H5A H 0.7195 0.2592 0.2990 0.043 Uiso 1 1 calc R
C4 C 0.5624(4) -0.0419(4) 0.26668(13) 0.0305(9) Uani 1 1 d .
C6 C 0.6614(4) 0.1558(4) 0.24680(15) 0.0392(12) Uani 1 1 d .
H6A H 0.6866 0.2118 0.2253 0.047 Uiso 1 1 calc R
C7 C 1.0447(9) 0.3981(8) 0.3955(3) 0.093(3) Uani 1 1 d .
H7A H 1.1081 0.4731 0.3923 0.112 Uiso 1 1 calc R
H7B H 0.9869 0.4025 0.4122 0.112 Uiso 1 1 calc R
N1 N 1.0780(9) 0.3290(8) 0.4185(2) 0.117(3) Uani 1 1 d .
H10C H 1.1033 0.3577 0.4461 0.140 Uiso 1 1 calc R
N2 N 1.0106(11) 0.2462(11) 0.3441(4) 0.155(5) Uani 1 1 d .
H10D H 0.9895 0.2179 0.3161 0.186 Uiso 1 1 calc R
C12 C 1.1299(10) 0.2742(16) 0.3538(5) 0.211(10) Uani 1 1 d .
H12A H 1.1334 0.2058 0.3551 0.254 Uiso 1 1 calc R
H12B H 1.1788 0.3203 0.3301 0.254 Uiso 1 1 calc R
C11 C 1.1653(9) 0.3304(14) 0.3938(4) 0.182(8) Uani 1 1 d .
H11A H 1.2220 0.4073 0.3881 0.219 Uiso 1 1 calc R
H11B H 1.1993 0.2965 0.4115 0.219 Uiso 1 1 calc R
C8 C 1.001(2) 0.3482(16) 0.3503(8) 0.301(16) Uani 1 1 d .
H8A H 0.9235 0.3289 0.3475 0.361 Uiso 1 1 calc R
H8B H 1.0436 0.4025 0.3273 0.361 Uiso 1 1 calc R
C10 C 0.985(2) 0.2109(15) 0.4227(8) 0.317(18) Uani 1 1 d .
H10A H 0.9219 0.2088 0.4374 0.381 Uiso 1 1 calc R
H10B H 1.0100 0.1686 0.4405 0.381 Uiso 1 1 calc R
C9 C 0.9522(13) 0.1606(13) 0.3775(8) 0.208(10) Uani 1 1 d .
H9A H 0.9706 0.1018 0.3741 0.250 Uiso 1 1 calc R
H9B H 0.8721 0.1279 0.3737 0.250 Uiso 1 1 calc R
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O5 Co1 O4 97.54(13) 7_656 2_655
O5 Co1 O2 108.78(13) 7_656 .
O4 Co1 O2 121.72(16) 2_655 .
O5 Co1 O3 124.15(12) 7_656 .
O4 Co1 O3 103.23(13) 2_655 .
O2 Co1 O3 102.96(13) . .
O1 Co2 O1 86.28(13) . 2_655
O1 Co2 O1 86.28(13) . 3_665
O1 Co2 O1 86.28(13) 2_655 3_665
O1 Co2 O3 92.65(12) . 2_655
O1 Co2 O3 88.70(12) 2_655 2_655
O1 Co2 O3 174.92(12) 3_665 2_655
O1 Co2 O3 88.70(12) . .
O1 Co2 O3 174.92(12) 2_655 .
O1 Co2 O3 92.65(12) 3_665 .
O3 Co2 O3 92.29(11) 2_655 .
O1 Co2 O3 174.92(12) . 3_665
O1 Co2 O3 92.65(12) 2_655 3_665
O1 Co2 O3 88.70(12) 3_665 3_665
O3 Co2 O3 92.29(11) 2_655 3_665
O3 Co2 O3 92.29(11) . 3_665
O6 Co3 O6 112.26(9) 2_655 .
O6 Co3 O6 112.26(9) 2_655 3_665
O6 Co3 O6 112.26(9) . 3_665
O6 Co3 Cl1 106.52(10) 2_655 .
O6 Co3 Cl1 106.52(10) . .
O6 Co3 Cl1 106.52(10) 3_665 .
O5 P1 O6 110.64(18) . .
O5 P1 O4 108.22(18) . .
O6 P1 O4 111.6(2) . .
O5 P1 O3 107.82(17) . .
O6 P1 O3 109.29(19) . .
O4 P1 O3 109.23(16) . .
P1 O3 Co1 116.20(15) . .
P1 O3 Co2 134.75(17) . .
Co1 O3 Co2 106.50(12) . .
C1 O1 Co2 137.8(3) . .
C1 O2 Co1 115.4(3) . .
C3 C2 C5 119.8(4) . .
C3 C2 C1 120.7(4) . .
C5 C2 C1 119.5(4) . .
P1 O5 Co1 140.50(19) . 7_656
O1 C1 O2 124.5(4) . .
O1 C1 C2 119.0(4) . .
O2 C1 C2 116.5(4) . .
P1 O4 Co1 128.80(19) . 3_665
C2 C3 C4 121.6(4) . .
C2 C3 H3A 119.2 . .
C4 C3 H3A 119.2 . .
P1 O6 Co3 131.3(2) . .
C6 C5 C2 120.1(4) . .
C6 C5 H5A 119.9 . .
C2 C5 H5A 119.9 . .
C3 C4 C4 119.0(5) . 5
C3 C4 C6 122.5(4) . 5
C4 C4 C6 118.5(5) 5 5
C5 C6 C4 121.0(4) . 5
C5 C6 H6A 119.5 . .
C4 C6 H6A 119.5 5 .
N1 C7 C8 108.6(8) . .
N1 C7 H7A 110.0 . .
C8 C7 H7A 110.0 . .
N1 C7 H7B 110.0 . .
C8 C7 H7B 110.0 . .
H7A C7 H7B 108.3 . .
C11 N1 C7 107.3(10) . .
C11 N1 C10 108.6(11) . .
C7 N1 C10 112.7(15) . .
C11 N1 H10C 109.4 . .
C7 N1 H10C 109.4 . .
C10 N1 H10C 109.4 . .
C9 N2 C8 114.1(17) . .
C9 N2 C12 99.5(13) . .
C8 N2 C12 109.4(14) . .
C9 N2 H10D 111.1 . .
C8 N2 H10D 111.1 . .
C12 N2 H10D 111.1 . .
C11 C12 N2 110.2(9) . .
C11 C12 H12A 109.6 . .
N2 C12 H12A 109.6 . .
C11 C12 H12B 109.6 . .
N2 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
C12 C11 N1 112.9(9) . .
C12 C11 H11A 109.0 . .
N1 C11 H11A 109.0 . .
C12 C11 H11B 109.0 . .
N1 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
N2 C8 C7 109.9(12) . .
N2 C8 H8A 109.7 . .
C7 C8 H8A 109.7 . .
N2 C8 H8B 109.7 . .
C7 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
N1 C10 C9 109.2(15) . .
N1 C10 H10A 109.8 . .
C9 C10 H10A 109.8 . .
N1 C10 H10B 109.8 . .
C9 C10 H10B 109.8 . .
H10A C10 H10B 108.3 . .
N2 C9 C10 109.5(13) . .
N2 C9 H9A 109.8 . .
C10 C9 H9A 109.8 . .
N2 C9 H9B 109.8 . .
C10 C9 H9B 109.8 . .
H9A C9 H9B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 1.932(3) 7_656
Co1 O4 1.942(3) 2_655
Co1 O2 1.963(3) .
Co1 O3 1.995(3) .
Co2 O1 2.112(3) .
Co2 O1 2.112(3) 2_655
Co2 O1 2.112(3) 3_665
Co2 O3 2.115(3) 2_655
Co2 O3 2.115(3) .
Co2 O3 2.115(3) 3_665
Co3 O6 1.933(3) 2_655
Co3 O6 1.933(3) .
Co3 O6 1.933(3) 3_665
Co3 Cl1 2.301(2) .
P1 O5 1.521(3) .
P1 O6 1.525(3) .
P1 O4 1.526(3) .
P1 O3 1.549(3) .
O1 C1 1.246(5) .
O2 C1 1.262(6) .
C2 C3 1.360(6) .
C2 C5 1.416(6) .
C2 C1 1.503(6) .
O5 Co1 1.932(3) 7_656
O4 Co1 1.942(3) 3_665
C3 C4 1.407(6) .
C3 H3A 0.9300 .
C5 C6 1.364(6) .
C5 H5A 0.9300 .
C4 C4 1.417(8) 5
C4 C6 1.420(6) 5
C6 C4 1.420(6) 5
C6 H6A 0.9300 .
C7 N1 1.427(11) .
C7 C8 1.504(18) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
N1 C11 1.406(13) .
N1 C10 1.491(19) .
N1 H10C 0.9100 .
N2 C9 1.449(19) .
N2 C8 1.491(16) .
N2 C12 1.520(15) .
N2 H10D 0.9100 .
C12 C11 1.379(14) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C10 C9 1.49(2) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 100.8 16.3
2 0.000 0.000 0.250 297.8 21.1
3 0.000 0.000 0.500 100.8 15.9
4 0.000 0.000 0.750 297.8 21.3
