#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/70/1517063.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_1517063
loop_
_publ_author_name
'Tiffany M. Smith'
'Diona Symester'
'Kathryn Perrin'
'Jose Vargas'
'Michael Tichenor'
'Charles J. O-Connor'
'Jon Zubieta'
_publ_section_title
;
 Hydrothermal syntheses and structural chemistry of Mn(II), Co(II) and
 Ni(II) coordination polymers with xylyl-diphosphonate ligands
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              46
_journal_page_last               59
_journal_volume                  402
_journal_year                    2013
_chemical_formula_moiety         'C18 H18 Co N2 O6 P2'
_chemical_formula_sum            'C18 H18 Co N2 O6 P2'
_chemical_formula_weight         479.21
_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
_cell_angle_alpha                95.9570(10)
_cell_angle_beta                 92.4070(10)
_cell_angle_gamma                94.2100(10)
_cell_formula_units_Z            2
_cell_length_a                   7.6118(4)
_cell_length_b                   10.8203(6)
_cell_length_c                   10.8610(6)
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.53
_cell_volume                     886.19(8)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2011)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2011)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2011)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2010)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0092
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20396
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.7965
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELXL-97 (Sheldrick, 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0199
_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)+(0.0273P)²+0.7369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0533
_reflns_number_gt                3584
_reflns_number_total             3620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-402-46-59-6.cif
_cod_data_source_block           compound_6
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1517063
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
Co1 Co 0.24718(2) 0.469463(16) 0.156738(15) 0.00732(6) Uani 1 1 d .
P1 P 0.34823(4) 0.35414(3) -0.12363(3) 0.00749(8) Uani 1 1 d .
P2 P 0.13482(4) -0.32797(3) -0.04658(3) 0.00766(8) Uani 1 1 d .
O1 O 0.12593(12) 0.61106(9) 0.07311(9) 0.01067(19) Uani 1 1 d .
O2 O 0.29920(12) 0.34857(9) 0.00798(9) 0.01038(19) Uani 1 1 d .
O3 O 0.48251(12) 0.45577(9) -0.15142(9) 0.01088(19) Uani 1 1 d .
O4 O 0.17504(12) 0.36656(9) -0.20651(9) 0.01106(19) Uani 1 1 d .
H4' H 0.0933 0.3807 -0.1616 0.017 Uiso 1 1 calc R
O5 O 0.00522(12) -0.37870(9) -0.15094(9) 0.01026(19) Uani 1 1 d .
O6 O 0.32846(12) -0.32480(9) -0.09334(9) 0.01193(19) Uani 1 1 d .
H6' H 0.3582 -0.3962 -0.1058 0.018 Uiso 1 1 calc R
N1 N 0.22383(15) 0.56665(11) 0.33718(10) 0.0100(2) Uani 1 1 d .
N2 N 0.33626(14) 0.34272(11) 0.28206(11) 0.0099(2) Uani 1 1 d .
C1 C 0.17190(18) 0.68204(13) 0.35935(13) 0.0120(3) Uani 1 1 d .
H1 H 0.1557 0.7283 0.2928 0.014 Uiso 1 1 calc R
C2 C 0.14122(19) 0.73547(13) 0.47748(13) 0.0150(3) Uani 1 1 d .
H2 H 0.1058 0.8161 0.4897 0.018 Uiso 1 1 calc R
C3 C 0.16428(19) 0.66677(14) 0.57705(13) 0.0164(3) Uani 1 1 d .
H3 H 0.1419 0.6998 0.6568 0.020 Uiso 1 1 calc R
C4 C 0.22123(19) 0.54798(14) 0.55558(13) 0.0144(3) Uani 1 1 d .
H4 H 0.2393 0.5005 0.6209 0.017 Uiso 1 1 calc R
C5 C 0.25100(17) 0.50089(13) 0.43447(13) 0.0111(3) Uani 1 1 d .
C6 C 0.31628(17) 0.37607(13) 0.40322(13) 0.0108(3) Uani 1 1 d .
C7 C 0.3565(2) 0.29812(14) 0.49325(13) 0.0159(3) Uani 1 1 d .
H7 H 0.3400 0.3221 0.5764 0.019 Uiso 1 1 calc R
C8 C 0.4216(2) 0.18433(14) 0.45690(14) 0.0178(3) Uani 1 1 d .
H8 H 0.4493 0.1310 0.5155 0.021 Uiso 1 1 calc R
C9 C 0.44497(19) 0.15098(13) 0.33235(14) 0.0150(3) Uani 1 1 d .
H9A H 0.4901 0.0757 0.3059 0.018 Uiso 1 1 calc R
C10 C 0.39954(17) 0.23246(13) 0.24808(13) 0.0116(3) Uani 1 1 d .
H10 H 0.4135 0.2097 0.1643 0.014 Uiso 1 1 calc R
C11 C 0.42436(17) 0.20484(12) -0.18053(12) 0.0099(3) Uani 1 1 d .
H11A H 0.4706 0.2111 -0.2617 0.012 Uiso 1 1 calc R
H11B H 0.5204 0.1863 -0.1256 0.012 Uiso 1 1 calc R
C12 C 0.28298(17) 0.09798(12) -0.19025(12) 0.0102(3) Uani 1 1 d .
C13 C 0.26892(17) 0.01653(12) -0.09902(12) 0.0103(3) Uani 1 1 d .
H13 H 0.3510 0.0264 -0.0322 0.012 Uiso 1 1 calc R
C14 C 0.15894(19) 0.08209(13) -0.29038(13) 0.0123(3) Uani 1 1 d .
H14 H 0.1660 0.1356 -0.3520 0.015 Uiso 1 1 calc R
C15 C 0.02542(19) -0.01316(13) -0.29827(13) 0.0143(3) Uani 1 1 d .
H15 H -0.0568 -0.0230 -0.3650 0.017 Uiso 1 1 calc R
C16 C 0.01366(18) -0.09395(13) -0.20705(13) 0.0130(3) Uani 1 1 d .
H16 H -0.0756 -0.1581 -0.2137 0.016 Uiso 1 1 calc R
C17 C 0.13457(18) -0.07960(12) -0.10556(13) 0.0106(3) Uani 1 1 d .
C18 C 0.11353(18) -0.16386(12) -0.00384(13) 0.0108(3) Uani 1 1 d .
H18A H -0.0018 -0.1548 0.0292 0.013 Uiso 1 1 calc R
H18B H 0.2008 -0.1348 0.0625 0.013 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'
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
O2 Co1 O5 87.75(4) . 2
O2 Co1 O1 102.73(4) . .
O5 Co1 O1 85.88(4) 2 .
O2 Co1 N1 166.53(4) . .
O5 Co1 N1 94.03(4) 2 .
O1 Co1 N1 90.72(4) . .
O2 Co1 N2 90.69(4) . .
O5 Co1 N2 89.30(4) 2 .
O1 Co1 N2 165.52(4) . .
N1 Co1 N2 75.99(4) . .
O2 Co1 O3 86.20(4) . 2_665
O5 Co1 O3 173.48(4) 2 2_665
O1 Co1 O3 97.84(4) . 2_665
N1 Co1 O3 91.29(4) . 2_665
N2 Co1 O3 88.33(4) . 2_665
O2 P1 O3 118.42(6) . .
O2 P1 O4 108.78(5) . .
O3 P1 O4 107.08(5) . .
O2 P1 C11 108.29(6) . .
O3 P1 C11 108.54(6) . .
O4 P1 C11 104.93(6) . .
O5 P2 O1 117.33(5) . 1_545
O5 P2 O6 110.01(5) . .
O1 P2 O6 110.31(5) 1_545 .
O5 P2 C18 110.96(6) . .
O1 P2 C18 105.92(6) 1_545 .
O6 P2 C18 101.02(6) . .
P2 O1 Co1 138.15(6) 1_565 .
P1 O2 Co1 138.10(6) . .
P1 O3 Co1 150.79(6) . 2_665
P1 O4 H4' 109.5 . .
P2 O5 Co1 133.12(6) . 2
P2 O6 H6' 109.5 . .
C1 N1 C5 118.37(12) . .
C1 N1 Co1 125.20(9) . .
C5 N1 Co1 116.22(9) . .
C6 N2 C10 118.73(12) . .
C6 N2 Co1 115.92(9) . .
C10 N2 Co1 125.24(9) . .
N1 C1 C2 122.73(13) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C3 C2 C1 118.96(13) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 118.86(13) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C3 C4 C5 118.95(13) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
N1 C5 C4 122.10(13) . .
N1 C5 C6 115.25(12) . .
C4 C5 C6 122.65(12) . .
N2 C6 C7 121.68(13) . .
N2 C6 C5 115.83(12) . .
C7 C6 C5 122.49(13) . .
C8 C7 C6 119.01(13) . .
C8 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
C9 C8 C7 119.26(13) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C10 C9 C8 118.45(13) . .
C10 C9 H9A 120.8 . .
C8 C9 H9A 120.8 . .
N2 C10 C9 122.86(13) . .
N2 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
C12 C11 P1 113.96(9) . .
C12 C11 H11A 108.8 . .
P1 C11 H11A 108.8 . .
C12 C11 H11B 108.8 . .
P1 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
C13 C12 C14 118.64(12) . .
C13 C12 C11 121.55(12) . .
C14 C12 C11 119.77(12) . .
C12 C13 C17 121.67(12) . .
C12 C13 H13 119.2 . .
C17 C13 H13 119.2 . .
C15 C14 C12 120.29(13) . .
C15 C14 H14 119.9 . .
C12 C14 H14 119.9 . .
C14 C15 C16 120.42(13) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C15 C16 C17 120.53(13) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C16 C17 C13 118.45(12) . .
C16 C17 C18 119.71(12) . .
C13 C17 C18 121.80(12) . .
C17 C18 P2 116.51(9) . .
C17 C18 H18A 108.2 . .
P2 C18 H18A 108.2 . .
C17 C18 H18B 108.2 . .
P2 C18 H18B 108.2 . .
H18A C18 H18B 107.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.0419(9) .
Co1 O5 2.0879(9) 2
Co1 O1 2.1095(9) .
Co1 N1 2.1464(11) .
Co1 N2 2.1540(12) .
Co1 O3 2.1602(9) 2_665
P1 O2 1.4986(10) .
P1 O3 1.5083(10) .
P1 O4 1.5867(10) .
P1 C11 1.8132(13) .
P2 O5 1.5022(10) .
P2 O1 1.5194(10) 1_545
P2 O6 1.5782(10) .
P2 C18 1.8089(13) .
O1 P2 1.5194(10) 1_565
O3 Co1 2.1602(9) 2_665
O4 H4' 0.8200 .
O5 Co1 2.0879(9) 2
O6 H6' 0.8200 .
N1 C1 1.3384(18) .
N1 C5 1.3509(18) .
N2 C6 1.3459(18) .
N2 C10 1.3414(18) .
C1 C2 1.388(2) .
C1 H1 0.9300 .
C2 C3 1.387(2) .
C2 H2 0.9300 .
C3 C4 1.387(2) .
C3 H3 0.9300 .
C4 C5 1.3943(19) .
C4 H4 0.9300 .
C5 C6 1.4845(19) .
C6 C7 1.3948(19) .
C7 C8 1.387(2) .
C7 H7 0.9300 .
C8 C9 1.386(2) .
C8 H8 0.9300 .
C9 C10 1.386(2) .
C9 H9A 0.9300 .
C10 H10 0.9300 .
C11 C12 1.5129(18) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.3951(19) .
C12 C14 1.3981(19) .
C13 C17 1.3982(19) .
C13 H13 0.9300 .
C14 C15 1.387(2) .
C14 H14 0.9300 .
C15 C16 1.389(2) .
C15 H15 0.9300 .
C16 C17 1.3945(19) .
C16 H16 0.9300 .
C17 C18 1.5099(18) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Co1 O1 P2 -31.55(9) . 1_565
O5 Co1 O1 P2 -118.30(9) 2 1_565
N1 Co1 O1 P2 147.71(9) . 1_565
N2 Co1 O1 P2 170.87(12) . 1_565
O3 Co1 O1 P2 56.31(9) 2_665 1_565
O3 P1 O2 Co1 41.57(11) . .
O4 P1 O2 Co1 -80.89(9) . .
C11 P1 O2 Co1 165.60(8) . .
O5 Co1 O2 P1 118.68(9) 2 .
O1 Co1 O2 P1 33.42(9) . .
N1 Co1 O2 P1 -143.39(15) . .
N2 Co1 O2 P1 -152.05(9) . .
O3 Co1 O2 P1 -63.77(9) 2_665 .
O2 P1 O3 Co1 80.39(13) . 2_665
O4 P1 O3 Co1 -156.30(11) . 2_665
C11 P1 O3 Co1 -43.51(14) . 2_665
O1 P2 O5 Co1 27.37(10) 1_545 2
O6 P2 O5 Co1 154.53(7) . 2
C18 P2 O5 Co1 -94.53(9) . 2
O2 Co1 N1 C1 168.52(14) . .
O5 Co1 N1 C1 -94.28(11) 2 .
O1 Co1 N1 C1 -8.37(11) . .
N2 Co1 N1 C1 177.45(12) . .
O3 Co1 N1 C1 89.50(11) 2_665 .
O2 Co1 N1 C5 -16.9(2) . .
O5 Co1 N1 C5 80.28(10) 2 .
O1 Co1 N1 C5 166.20(9) . .
N2 Co1 N1 C5 -7.98(9) . .
O3 Co1 N1 C5 -95.94(9) 2_665 .
O2 Co1 N2 C6 -174.97(9) . .
O5 Co1 N2 C6 -87.23(9) 2 .
O1 Co1 N2 C6 -16.8(2) . .
N1 Co1 N2 C6 7.10(9) . .
O3 Co1 N2 C6 98.85(9) 2_665 .
O2 Co1 N2 C10 1.20(11) . .
O5 Co1 N2 C10 88.94(11) 2 .
O1 Co1 N2 C10 159.35(14) . .
N1 Co1 N2 C10 -176.73(11) . .
O3 Co1 N2 C10 -84.98(11) 2_665 .
C5 N1 C1 C2 -1.5(2) . .
Co1 N1 C1 C2 172.99(10) . .
N1 C1 C2 C3 -0.3(2) . .
C1 C2 C3 C4 1.5(2) . .
C2 C3 C4 C5 -0.9(2) . .
C1 N1 C5 C4 2.09(19) . .
Co1 N1 C5 C4 -172.86(10) . .
C1 N1 C5 C6 -177.30(12) . .
Co1 N1 C5 C6 7.75(15) . .
C3 C4 C5 N1 -0.9(2) . .
C3 C4 C5 C6 178.43(13) . .
C10 N2 C6 C7 -1.2(2) . .
Co1 N2 C6 C7 175.25(11) . .
C10 N2 C6 C5 178.15(11) . .
Co1 N2 C6 C5 -5.41(15) . .
N1 C5 C6 N2 -1.52(17) . .
C4 C5 C6 N2 179.09(12) . .
N1 C5 C6 C7 177.82(13) . .
C4 C5 C6 C7 -1.6(2) . .
N2 C6 C7 C8 1.1(2) . .
C5 C6 C7 C8 -178.18(13) . .
C6 C7 C8 C9 0.0(2) . .
C7 C8 C9 C10 -1.0(2) . .
C6 N2 C10 C9 0.2(2) . .
Co1 N2 C10 C9 -175.91(10) . .
C8 C9 C10 N2 0.9(2) . .
O2 P1 C11 C12 65.79(11) . .
O3 P1 C11 C12 -164.46(9) . .
O4 P1 C11 C12 -50.26(11) . .
P1 C11 C12 C13 -99.33(13) . .
P1 C11 C12 C14 78.40(14) . .
C14 C12 C13 C17 -0.1(2) . .
C11 C12 C13 C17 177.68(12) . .
C13 C12 C14 C15 -0.2(2) . .
C11 C12 C14 C15 -177.97(12) . .
C12 C14 C15 C16 -0.2(2) . .
C14 C15 C16 C17 0.8(2) . .
C15 C16 C17 C13 -1.0(2) . .
C15 C16 C17 C18 176.59(12) . .
C12 C13 C17 C16 0.6(2) . .
C12 C13 C17 C18 -176.88(12) . .
C16 C17 C18 P2 64.08(15) . .
C13 C17 C18 P2 -118.42(12) . .
O5 P2 C18 C17 -56.92(11) . .
O1 P2 C18 C17 174.73(10) 1_545 .
O6 P2 C18 C17 59.69(11) . .
