#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:43:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179933 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/28/7022823.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_7022823
loop_
_publ_author_name
'Chandrasekhar, Vadapalli'
'Narayanan, Ramakirushnan Suriya'
_publ_section_title
;
 Metalation studies of 3- and 4-pyridyloxycyclophosphazenes:
 metallamacrocycles to coordination polymers.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6619
_journal_page_last               6632
_journal_paper_doi               10.1039/c3dt33084b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C68 H48 Cl2 Co N10 O12 P6, 4(C H Cl3)'
_chemical_formula_sum            'C72 H52 Cl14 Co N10 O12 P6'
_chemical_formula_weight         1990.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.000(5)
_cell_angle_beta                 105.577(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   9.708(5)
_cell_length_b                   25.369(5)
_cell_length_c                   17.721(5)
_cell_measurement_reflns_used    3548
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.50
_cell_measurement_theta_min      2.33
_cell_volume                     4204(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25123
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         4033
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2010
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         9133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0666
_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)+(0.0961P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1926
_reflns_number_gt                5567
_reflns_number_total             9133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt33084b.txt
_cod_data_source_block           908594
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7022823
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 1.0000 0.0000 1.0000 0.0394(2) Uani 1 2 d S
Cl1 Cl 1.15830(11) 0.05327(4) 1.09944(6) 0.0510(3) Uani 1 1 d .
Cl2 Cl -0.1430(2) 0.29107(8) 0.77359(12) 0.1225(7) Uani 1 1 d .
Cl3 Cl 0.0416(2) 0.32698(9) 0.91727(13) 0.1355(7) Uani 1 1 d .
Cl4 Cl 0.0734(2) 0.36572(7) 0.76834(13) 0.1195(7) Uani 1 1 d .
Cl5 Cl 0.7584(4) 0.43069(11) 0.83320(17) 0.1979(14) Uani 1 1 d .
Cl6 Cl 0.8359(2) 0.52872(11) 0.91423(13) 0.1507(9) Uani 1 1 d .
Cl7 Cl 0.5504(2) 0.51007(8) 0.82349(12) 0.1189(6) Uani 1 1 d .
P1 P 0.44340(10) 0.10509(4) 0.85638(6) 0.0378(2) Uani 1 1 d .
P2 P 0.35612(10) 0.19591(4) 0.91277(6) 0.0387(3) Uani 1 1 d .
P3 P 0.19375(10) 0.15161(4) 0.77518(5) 0.0378(2) Uani 1 1 d .
O1 O 0.4801(3) 0.04838(10) 0.89337(16) 0.0475(7) Uani 1 1 d .
O2 O 0.5696(3) 0.11306(10) 0.81594(14) 0.0431(6) Uani 1 1 d .
O3 O 0.2820(3) 0.20224(10) 0.98153(14) 0.0414(6) Uani 1 1 d .
O4 O 0.4603(3) 0.24483(10) 0.92480(15) 0.0472(7) Uani 1 1 d .
O5 O 0.1755(3) 0.17033(11) 0.68823(14) 0.0453(7) Uani 1 1 d .
O6 O 0.0381(3) 0.13317(10) 0.77445(14) 0.0442(6) Uani 1 1 d .
N1 N 0.4557(3) 0.14562(13) 0.92486(18) 0.0459(8) Uani 1 1 d .
N2 N 0.2313(3) 0.19930(12) 0.83518(17) 0.0438(8) Uani 1 1 d .
N3 N 0.3004(3) 0.10374(12) 0.78859(18) 0.0423(8) Uani 1 1 d .
N4 N 0.8240(3) 0.01462(12) 1.05818(19) 0.0444(8) Uani 1 1 d .
N5 N 0.9204(3) 0.07279(12) 0.93324(18) 0.0407(7) Uani 1 1 d .
C1 C 0.6182(4) -0.01056(15) 1.0980(2) 0.0416(9) Uani 1 1 d .
C2 C 0.7286(4) -0.02190(15) 1.0657(2) 0.0429(9) Uani 1 1 d .
H2 H 0.7376 -0.0560 1.0486 0.051 Uiso 1 1 calc R
C3 C 0.8067(5) 0.06318(16) 1.0827(3) 0.0571(11) Uani 1 1 d .
H3 H 0.8741 0.0886 1.0798 0.069 Uiso 1 1 calc R
C4 C 0.6950(6) 0.07774(18) 1.1119(3) 0.0705(14) Uani 1 1 d .
H4 H 0.6860 0.1125 1.1268 0.085 Uiso 1 1 calc R
C5 C 0.5960(5) 0.04022(17) 1.1190(3) 0.0577(11) Uani 1 1 d .
H5 H 0.5176 0.0490 1.1373 0.069 Uiso 1 1 calc R
C6 C 0.7120(4) 0.11684(14) 0.8599(2) 0.0371(8) Uani 1 1 d .
C7 C 0.7841(4) 0.07192(15) 0.8907(2) 0.0409(9) Uani 1 1 d .
H7 H 0.7365 0.0398 0.8816 0.049 Uiso 1 1 calc R
C8 C 0.9871(4) 0.11989(15) 0.9427(2) 0.0438(9) Uani 1 1 d .
H8 H 1.0824 0.1213 0.9716 0.053 Uiso 1 1 calc R
C9 C 0.9218(4) 0.16569(15) 0.9119(2) 0.0466(10) Uani 1 1 d .
H9 H 0.9726 0.1972 0.9192 0.056 Uiso 1 1 calc R
C10 C 0.7801(4) 0.16497(15) 0.8700(2) 0.0460(10) Uani 1 1 d .
H10 H 0.7324 0.1957 0.8494 0.055 Uiso 1 1 calc R
C11 C 0.3676(4) 0.20907(15) 1.0595(2) 0.0392(9) Uani 1 1 d .
C12 C 0.3762(5) 0.16818(17) 1.1104(2) 0.0506(10) Uani 1 1 d .
H12 H 0.3347 0.1359 1.0926 0.061 Uiso 1 1 calc R
C13 C 0.4466(6) 0.1750(2) 1.1881(3) 0.0626(12) Uani 1 1 d .
H13 H 0.4543 0.1472 1.2233 0.075 Uiso 1 1 calc R
C14 C 0.5057(5) 0.2234(2) 1.2132(3) 0.0661(13) Uani 1 1 d .
H14 H 0.5524 0.2284 1.2659 0.079 Uiso 1 1 calc R
C15 C 0.4968(5) 0.26451(19) 1.1617(2) 0.0584(12) Uani 1 1 d .
H15 H 0.5377 0.2968 1.1798 0.070 Uiso 1 1 calc R
C16 C 0.4269(4) 0.25828(15) 1.0822(2) 0.0452(9) Uani 1 1 d .
C17 C 0.4183(4) 0.30232(16) 1.0263(2) 0.0481(10) Uani 1 1 d .
C18 C 0.4025(5) 0.35448(18) 1.0481(3) 0.0648(13) Uani 1 1 d .
H18 H 0.3904 0.3611 1.0976 0.078 Uiso 1 1 calc R
C19 C 0.4040(7) 0.3957(2) 0.9998(3) 0.0810(16) Uani 1 1 d .
H19 H 0.3957 0.4299 1.0169 0.097 Uiso 1 1 calc R
C20 C 0.4179(7) 0.3872(2) 0.9257(4) 0.0825(16) Uani 1 1 d .
H20 H 0.4196 0.4155 0.8926 0.099 Uiso 1 1 calc R
C21 C 0.4291(6) 0.33642(18) 0.9009(3) 0.0644(13) Uani 1 1 d .
H21 H 0.4357 0.3302 0.8503 0.077 Uiso 1 1 calc R
C22 C 0.4306(4) 0.29510(15) 0.9505(2) 0.0458(10) Uani 1 1 d .
C23 C 0.0556(4) 0.20108(18) 0.6492(2) 0.0487(10) Uani 1 1 d .
C24 C 0.0780(6) 0.25278(19) 0.6355(3) 0.0643(13) Uani 1 1 d .
H24 H 0.1679 0.2678 0.6551 0.077 Uiso 1 1 calc R
C25 C -0.0329(8) 0.2823(2) 0.5926(3) 0.0853(17) Uani 1 1 d .
H25 H -0.0182 0.3175 0.5824 0.102 Uiso 1 1 calc R
C26 C -0.1665(7) 0.2603(3) 0.5643(3) 0.094(2) Uani 1 1 d .
H26 H -0.2421 0.2806 0.5353 0.113 Uiso 1 1 calc R
C27 C -0.1877(6) 0.2079(3) 0.5792(3) 0.0812(16) Uani 1 1 d .
H27 H -0.2778 0.1930 0.5595 0.097 Uiso 1 1 calc R
C28 C -0.0763(5) 0.17702(19) 0.6231(2) 0.0559(11) Uani 1 1 d .
C29 C -0.1024(5) 0.1213(2) 0.6413(3) 0.0591(12) Uani 1 1 d .
C30 C -0.1917(6) 0.0878(3) 0.5859(3) 0.0876(18) Uani 1 1 d .
H30 H -0.2350 0.1002 0.5358 0.105 Uiso 1 1 calc R
C31 C -0.2151(7) 0.0366(3) 0.6057(4) 0.102(2) Uani 1 1 d .
H31 H -0.2730 0.0147 0.5684 0.122 Uiso 1 1 calc R
C32 C -0.1543(7) 0.0176(2) 0.6797(4) 0.0926(19) Uani 1 1 d .
H32 H -0.1742 -0.0166 0.6926 0.111 Uiso 1 1 calc R
C33 C -0.0650(5) 0.04855(18) 0.7343(3) 0.0634(12) Uani 1 1 d .
H33 H -0.0203 0.0353 0.7838 0.076 Uiso 1 1 calc R
C34 C -0.0417(4) 0.09990(16) 0.7153(2) 0.0462(10) Uani 1 1 d .
C35 C 0.0287(7) 0.3123(2) 0.8200(4) 0.0942(19) Uani 1 1 d .
H35 H 0.0951 0.2833 0.8187 0.113 Uiso 1 1 calc R
C36 C 0.7269(7) 0.4976(3) 0.8317(4) 0.100(2) Uani 1 1 d .
H36 H 0.7498 0.5122 0.7854 0.120 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
N5 Co1 N5 179.999(1) 3_757 .
N5 Co1 N4 84.74(11) 3_757 3_757
N5 Co1 N4 95.26(11) . 3_757
N5 Co1 N4 95.26(11) 3_757 .
N5 Co1 N4 84.74(11) . .
N4 Co1 N4 179.998(1) 3_757 .
N5 Co1 Cl1 89.18(9) 3_757 3_757
N5 Co1 Cl1 90.82(9) . 3_757
N4 Co1 Cl1 89.21(9) 3_757 3_757
N4 Co1 Cl1 90.79(9) . 3_757
N5 Co1 Cl1 90.82(9) 3_757 .
N5 Co1 Cl1 89.18(9) . .
N4 Co1 Cl1 90.80(9) 3_757 .
N4 Co1 Cl1 89.20(9) . .
Cl1 Co1 Cl1 179.998(1) 3_757 .
N1 P1 N3 118.22(17) . .
N1 P1 O1 108.27(17) . .
N3 P1 O1 110.56(16) . .
N1 P1 O2 110.92(17) . .
N3 P1 O2 106.69(16) . .
O1 P1 O2 100.80(14) . .
N2 P2 O4 112.97(16) . .
N2 P2 N1 117.55(16) . .
O4 P2 N1 105.64(17) . .
N2 P2 O3 105.39(16) . .
O4 P2 O3 102.93(14) . .
N1 P2 O3 111.49(16) . .
N3 P3 O5 106.08(16) . .
N3 P3 O6 111.27(16) . .
O5 P3 O6 103.01(14) . .
N3 P3 N2 117.64(17) . .
O5 P3 N2 111.75(16) . .
O6 P3 N2 106.19(16) . .
C1 O1 P1 126.1(2) 3_657 .
C6 O2 P1 121.7(2) . .
C11 O3 P2 119.6(2) . .
C22 O4 P2 125.1(2) . .
C23 O5 P3 120.3(2) . .
C34 O6 P3 121.2(2) . .
P1 N1 P2 120.5(2) . .
P2 N2 P3 121.92(19) . .
P3 N3 P1 120.59(19) . .
C3 N4 C2 117.1(4) . .
C3 N4 Co1 118.6(3) . .
C2 N4 Co1 124.1(3) . .
C7 N5 C8 117.1(3) . .
C7 N5 Co1 116.0(2) . .
C8 N5 Co1 125.8(3) . .
C2 C1 C5 120.4(4) . .
C2 C1 O1 122.5(3) . 3_657
C5 C1 O1 117.0(4) . 3_657
N4 C2 C1 122.2(4) . .
N4 C3 C4 123.6(4) . .
C3 C4 C5 119.3(4) . .
C1 C5 C4 117.2(4) . .
C7 C6 C10 120.6(4) . .
C7 C6 O2 119.2(3) . .
C10 C6 O2 120.2(3) . .
N5 C7 C6 122.2(3) . .
N5 C8 C9 123.3(4) . .
C8 C9 C10 119.6(4) . .
C9 C10 C6 117.2(4) . .
C12 C11 C16 123.2(4) . .
C12 C11 O3 117.9(3) . .
C16 C11 O3 118.7(3) . .
C11 C12 C13 119.6(4) . .
C12 C13 C14 119.2(4) . .
C15 C14 C13 121.0(4) . .
C14 C15 C16 120.7(4) . .
C11 C16 C15 116.3(4) . .
C11 C16 C17 122.8(3) . .
C15 C16 C17 120.9(4) . .
C22 C17 C18 115.8(4) . .
C22 C17 C16 122.8(4) . .
C18 C17 C16 121.4(4) . .
C19 C18 C17 122.3(5) . .
C18 C19 C20 120.3(5) . .
C19 C20 C21 119.3(5) . .
C22 C21 C20 120.1(5) . .
C21 C22 C17 122.1(4) . .
C21 C22 O4 117.0(4) . .
C17 C22 O4 120.5(3) . .
C24 C23 C28 123.0(4) . .
C24 C23 O5 117.9(4) . .
C28 C23 O5 119.1(4) . .
C23 C24 C25 119.2(5) . .
C24 C25 C26 120.4(6) . .
C25 C26 C27 119.6(5) . .
C26 C27 C28 121.0(5) . .
C23 C28 C27 116.7(5) . .
C23 C28 C29 123.0(4) . .
C27 C28 C29 120.3(4) . .
C34 C29 C30 116.5(5) . .
C34 C29 C28 121.4(4) . .
C30 C29 C28 122.1(4) . .
C31 C30 C29 120.2(6) . .
C32 C31 C30 121.1(5) . .
C33 C32 C31 120.3(6) . .
C32 C33 C34 119.0(5) . .
C33 C34 C29 122.9(4) . .
C33 C34 O6 118.5(4) . .
C29 C34 O6 118.4(4) . .
Cl2 C35 Cl3 110.0(4) . .
Cl2 C35 Cl4 109.5(3) . .
Cl3 C35 Cl4 112.9(4) . .
Cl7 C36 Cl5 110.7(4) . .
Cl7 C36 Cl6 110.9(4) . .
Cl5 C36 Cl6 111.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N5 2.217(3) 3_757
Co1 N5 2.217(3) .
Co1 N4 2.251(3) 3_757
Co1 N4 2.251(3) .
Co1 Cl1 2.4164(11) 3_757
Co1 Cl1 2.4164(11) .
Cl2 C35 1.734(7) .
Cl3 C35 1.735(7) .
Cl4 C35 1.755(6) .
Cl5 C36 1.724(7) .
Cl6 C36 1.747(7) .
Cl7 C36 1.710(7) .
P1 N1 1.570(3) .
P1 N3 1.573(3) .
P1 O1 1.581(3) .
P1 O2 1.589(3) .
P2 N2 1.572(3) .
P2 O4 1.579(3) .
P2 N1 1.580(3) .
P2 O3 1.581(3) .
P3 N3 1.572(3) .
P3 O5 1.576(3) .
P3 O6 1.579(3) .
P3 N2 1.587(3) .
O1 C1 1.390(4) 3_657
O2 C6 1.396(4) .
O3 C11 1.420(4) .
O4 C22 1.410(5) .
O5 C23 1.418(5) .
O6 C34 1.406(5) .
N4 C3 1.332(5) .
N4 C2 1.342(5) .
N5 C7 1.335(5) .
N5 C8 1.348(5) .
C1 C2 1.374(5) .
C1 C5 1.374(5) .
C1 O1 1.390(4) 3_657
C3 C4 1.372(6) .
C4 C5 1.383(6) .
C6 C7 1.372(5) .
C6 C10 1.377(5) .
C8 C9 1.365(5) .
C9 C10 1.376(6) .
C11 C12 1.362(5) .
C11 C16 1.388(5) .
C12 C13 1.374(6) .
C13 C14 1.379(7) .
C14 C15 1.374(6) .
C15 C16 1.399(6) .
C16 C17 1.480(6) .
C17 C22 1.393(6) .
C17 C18 1.399(6) .
C18 C19 1.354(7) .
C19 C20 1.372(7) .
C20 C21 1.375(7) .
C21 C22 1.365(6) .
C23 C24 1.362(6) .
C23 C28 1.381(6) .
C24 C25 1.362(7) .
C25 C26 1.377(8) .
C26 C27 1.382(8) .
C27 C28 1.391(6) .
C28 C29 1.486(7) .
C29 C34 1.394(6) .
C29 C30 1.407(6) .
C30 C31 1.380(9) .
C31 C32 1.373(9) .
C32 C33 1.362(7) .
C33 C34 1.380(6) .
