#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:21:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180423 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/92/7209219.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_7209219
loop_
_publ_author_name
'Zhai, Fupeng'
'Zheng, Qingshu'
'Chen, Zhenxia'
'Ling, Yun'
'Liu, Xiaofeng'
'Weng, Linhong'
'Zhou, Yaming'
_publ_section_title
;
 Crystal transformation synthesis of a highly stable phosphonate MOF for
 selective adsorption of CO2
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2040
_journal_paper_doi               10.1039/c2ce26701b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C16 H29 N6 Ni O13 P2'
_chemical_formula_weight         634.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 95.5480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4102(9)
_cell_length_b                   7.9586(6)
_cell_length_c                   14.2631(11)
_cell_measurement_reflns_used    4705
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.19
_cell_volume                     1289.15(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9521
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.9193
_exptl_absorpt_correction_T_min  0.8705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.586
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3163
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0792
_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)+(0.0329P)²+27.4651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2042
_reflns_number_gt                2936
_reflns_number_total             3163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26701b.txt
_cod_data_source_block           mo_20513c_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/m
_cod_database_code               7209219
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
_atom_site_disorder_group
Ni1 Ni 0.5000 0.0000 1.0000 0.0083(2) Uani 1 2 d S .
O1 O -0.3235(5) 0.2500 1.2378(4) 0.0171(12) Uani 1 2 d SD .
H1 H -0.389(6) 0.2500 1.262(9) 0.04(4) Uiso 1 2 d SD .
O2 O -0.3551(3) 0.0895(5) 1.0838(3) 0.0138(8) Uani 1 1 d . .
O3 O 0.4645(5) 0.2500 0.2733(4) 0.0176(12) Uani 1 2 d S .
O4 O 0.2883(6) 0.0919(10) 0.3080(4) 0.064(2) Uani 1 1 d . .
H4A H 0.2593 0.0620 0.3556 0.095 Uiso 1 1 calc R .
N1 N 0.3815(4) 0.1633(6) 1.0553(3) 0.0107(9) Uani 1 1 d . .
N2 N 0.2118(6) 0.2500 1.0967(5) 0.0118(13) Uani 1 2 d S .
N3 N 0.5240(4) 0.1640(6) 0.8896(3) 0.0120(9) Uani 1 1 d . .
N4 N 0.5077(6) 0.2500 0.7449(5) 0.0130(13) Uani 1 2 d S .
P1 P -0.30826(17) 0.2500 1.12884(14) 0.0096(4) Uani 1 2 d S .
P2 P 0.36022(18) 0.2500 0.32877(14) 0.0141(4) Uani 1 2 d S .
C1 C -0.1509(7) 0.2500 1.1281(6) 0.0129(15) Uani 1 2 d S .
C2 C -0.0808(10) 0.1227(16) 1.1670(9) 0.020(2) Uani 0.50 1 d P 1
H2 H -0.1144 0.0356 1.1987 0.024 Uiso 0.50 1 calc PR 1
C3 C 0.0414(10) 0.1228(17) 1.1594(9) 0.019(2) Uani 0.50 1 d P 1
H3 H 0.0885 0.0368 1.1862 0.023 Uiso 0.50 1 calc PR 1
C2A C -0.0979(10) 0.1137(18) 1.0867(10) 0.025(3) Uani 0.50 1 d P 2
H2A H -0.1439 0.0226 1.0650 0.030 Uiso 0.50 1 calc PR 2
C3A C 0.0237(10) 0.1121(18) 1.0773(11) 0.029(3) Uani 0.50 1 d P 2
H3A H 0.0587 0.0225 1.0489 0.035 Uiso 0.50 1 calc PR 2
C4 C 0.0898(7) 0.2500 1.1123(6) 0.0138(15) Uani 1 2 d S .
C5 C 0.2799(5) 0.1142(7) 1.0804(4) 0.0137(11) Uani 1 1 d . .
H5 H 0.2573 0.0027 1.0864 0.016 Uiso 1 1 calc R .
C6 C 0.4092(8) 0.2500 0.4530(6) 0.0183(17) Uani 1 2 d S .
C7 C 0.3287(14) 0.2500 0.5183(11) 0.067(4) Uani 1 2 d SU .
H7 H 0.2489 0.2500 0.4978 0.081 Uiso 1 2 calc SR .
C8 C 0.3626(15) 0.2500 0.6126(11) 0.074(5) Uani 1 2 d SU .
H8 H 0.3061 0.2500 0.6554 0.088 Uiso 1 2 calc SR .
C9 C 0.4761(8) 0.2500 0.6433(6) 0.0166(16) Uani 1 2 d S .
C10 C 0.5594(13) 0.2500 0.5834(9) 0.062(4) Uani 1 2 d SU .
H10 H 0.6389 0.2500 0.6051 0.075 Uiso 1 2 calc SR .
C11 C 0.5220(11) 0.2500 0.4862(8) 0.088(8) Uani 1 2 d S .
H11 H 0.5787 0.2500 0.4436 0.106 Uiso 1 2 calc SR .
C12 C 0.5151(5) 0.1158(8) 0.8023(4) 0.0147(11) Uani 1 1 d . .
H12 H 0.5140 0.0045 0.7824 0.018 Uiso 1 1 calc R .
O5 O 0.7557(6) 0.7500 0.1522(5) 0.0326(17) Uani 1 2 d S .
O6 O 0.9644(7) 0.7500 0.2815(6) 0.047(2) Uani 1 2 d S .
O7 O 0.8446(7) 0.2500 0.3949(6) 0.056(3) Uani 1 2 d S .
O8 O 0.0667(9) 0.0380(15) 0.5702(8) 0.037(3) Uani 0.50 1 d P .
O9 O 0.0551(9) 0.0640(14) 0.3719(7) 0.032(2) Uani 0.50 1 d P .
O10 O 0.1742(11) -0.062(3) 0.4276(10) 0.081(6) Uani 0.50 1 d P .
O11 O 0.1968(10) 0.8157(16) 0.2014(8) 0.043(3) Uani 0.50 1 d P .
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'
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
O2 Ni1 O2 180.000(1) 3_557 1_655
O2 Ni1 N3 93.73(17) 3_557 3_657
O2 Ni1 N3 86.27(17) 1_655 3_657
O2 Ni1 N3 86.27(17) 3_557 .
O2 Ni1 N3 93.73(17) 1_655 .
N3 Ni1 N3 180.00(16) 3_657 .
O2 Ni1 N1 94.49(17) 3_557 3_657
O2 Ni1 N1 85.51(17) 1_655 3_657
N3 Ni1 N1 91.88(17) 3_657 3_657
N3 Ni1 N1 88.12(17) . 3_657
O2 Ni1 N1 85.51(17) 3_557 .
O2 Ni1 N1 94.49(17) 1_655 .
N3 Ni1 N1 88.12(17) 3_657 .
N3 Ni1 N1 91.88(17) . .
N1 Ni1 N1 180.000(1) 3_657 .
P1 O1 H1 126(9) . .
P1 O2 Ni1 140.3(3) . 1_455
P2 O4 H4A 109.5 . .
C5 N1 N1 107.4(3) . 4_565
C5 N1 Ni1 122.9(4) . .
N1 N1 Ni1 128.57(12) 4_565 .
C5 N2 C5 104.8(6) . 4_565
C5 N2 C4 127.2(3) . .
C5 N2 C4 127.2(3) 4_565 .
C12 N3 N3 107.2(3) . 4_565
C12 N3 Ni1 122.4(4) . .
N3 N3 Ni1 128.77(13) 4_565 .
C12 N4 C12 105.3(7) 4_565 .
C12 N4 C9 126.9(3) 4_565 .
C12 N4 C9 126.9(3) . .
O2 P1 O2 116.3(3) 4_565 .
O2 P1 O1 110.57(19) 4_565 .
O2 P1 O1 110.57(19) . .
O2 P1 C1 108.1(2) 4_565 .
O2 P1 C1 108.1(2) . .
O1 P1 C1 102.2(3) . .
O3 P2 O4 109.9(3) . .
O3 P2 O4 109.9(3) . 4_565
O4 P2 O4 112.3(7) . 4_565
O3 P2 C6 109.4(4) . .
O4 P2 C6 107.6(3) . .
O4 P2 C6 107.6(3) 4_565 .
C2 C1 C2 95.0(12) . 4_565
C2 C1 C2A 118.9(9) . 4_565
C2 C1 C2A 48.8(8) 4_565 4_565
C2 C1 C2A 48.8(8) . .
C2 C1 C2A 118.9(9) 4_565 .
C2A C1 C2A 101.6(12) 4_565 .
C2 C1 P1 122.7(6) . .
C2 C1 P1 122.7(6) 4_565 .
C2A C1 P1 118.4(6) 4_565 .
C2A C1 P1 118.4(6) . .
C1 C2 C3 120.7(11) . .
C1 C2 C2 42.5(6) . 4_565
C3 C2 C2 90.0(8) . 4_565
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C2 C2 H2 138.2 4_565 .
C4 C3 C2 119.3(10) . .
C4 C3 C3 41.9(6) . 4_565
C2 C3 C3 90.0(8) . 4_565
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C3 H3 137.4 4_565 .
C1 C2A C3A 121.1(11) . .
C1 C2A H2A 119.4 . .
C3A C2A H2A 119.4 . .
C4 C3A C2A 117.6(11) . .
C4 C3A H3A 121.2 . .
C2A C3A H3A 121.2 . .
C3 C4 C3 96.1(12) . 4_565
C3 C4 C3A 50.3(9) . .
C3 C4 C3A 122.0(9) 4_565 .
C3 C4 C3A 122.0(9) . 4_565
C3 C4 C3A 50.2(9) 4_565 4_565
C3A C4 C3A 103.6(13) . 4_565
C3 C4 N2 121.6(6) . .
C3 C4 N2 121.6(6) 4_565 .
C3A C4 N2 116.4(6) . .
C3A C4 N2 116.4(6) 4_565 .
N1 C5 N2 110.2(5) . .
N1 C5 H5 124.9 . .
N2 C5 H5 124.9 . .
C11 C6 C7 116.6(10) . .
C11 C6 P2 123.2(8) . .
C7 C6 P2 120.2(9) . .
C8 C7 C6 121.8(14) . .
C8 C7 H7 119.1 . .
C6 C7 H7 119.1 . .
C9 C8 C7 120.1(14) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 121.3(11) . .
C8 C9 N4 117.9(10) . .
C10 C9 N4 120.8(9) . .
C9 C10 C11 117.5(12) . .
C9 C10 H10 121.3 . .
C11 C10 H10 121.3 . .
C6 C11 C10 122.8(11) . .
C6 C11 H11 118.6 . .
C10 C11 H11 118.6 . .
N3 C12 N4 110.1(5) . .
N3 C12 H12 125.0 . .
N4 C12 H12 125.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.071(4) 3_557
Ni1 O2 2.071(4) 1_655
Ni1 N3 2.084(5) 3_657
Ni1 N3 2.084(5) .
Ni1 N1 2.085(4) 3_657
Ni1 N1 2.085(4) .
O1 P1 1.581(6) .
O1 H1 0.849(11) .
O2 P1 1.504(4) .
O2 Ni1 2.071(4) 1_455
O3 P2 1.491(6) .
O4 P2 1.516(6) .
O4 H4A 0.8200 .
N1 C5 1.306(7) .
N1 N1 1.380(9) 4_565
N2 C5 1.364(7) .
N2 C5 1.364(7) 4_565
N2 C4 1.431(10) .
N3 C12 1.297(7) .
N3 N3 1.369(9) 4_565
N4 C12 1.344(7) 4_565
N4 C12 1.344(7) .
N4 C9 1.459(10) .
P1 O2 1.504(4) 4_565
P1 C1 1.796(8) .
P2 O4 1.516(6) 4_565
P2 C6 1.805(8) .
C1 C2 1.374(13) .
C1 C2 1.374(14) 4_565
C1 C2A 1.400(14) 4_565
C1 C2A 1.400(14) .
C2 C3 1.409(15) .
C2 C2 2.03(3) 4_565
C2 H2 0.9300 .
C3 C4 1.361(13) .
C3 C3 2.03(3) 4_565
C3 H3 0.9300 .
C2A C3A 1.406(16) .
C2A H2A 0.9300 .
C3A C4 1.396(14) .
C3A H3A 0.9300 .
C4 C3 1.361(13) 4_565
C4 C3A 1.396(14) 4_565
C5 H5 0.9300 .
C6 C11 1.328(15) .
C6 C7 1.370(17) .
C7 C8 1.36(2) .
C7 H7 0.9300 .
C8 C9 1.327(19) .
C8 H8 0.9300 .
C9 C10 1.338(16) .
C10 C11 1.411(17) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 H12 0.9300 .
O9 O10 1.809(19) .
O11 O11 1.05(3) 4_575
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4A O9 0.82 2.36 2.903(12) 124.1 .
O4 H4A O10 0.82 1.78 2.556(13) 157.9 .
O1 H1 O3 0.849(11) 1.70(4) 2.518(8) 161(13) 1_456
