#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:48:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180236 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/22/7112288.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_7112288
loop_
_publ_author_name
'Taddei, Marco'
'Costantino, Ferdinando'
'Ienco, Andrea'
'Comotti, Angiolina'
'Dau, Phuong V.'
'Cohen, Seth M.'
_publ_section_title
;
 Synthesis, breathing, and gas sorption study of the first isoreticular
 mixed-linker phosphonate based metal-organic frameworks.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1315
_journal_page_last               1317
_journal_paper_doi               10.1039/c2cc38092g
_journal_volume                  49
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H36 Cu3 N6 O14 P4'
_chemical_formula_sum            'C32 H36 Cu3 N6 O14 P4'
_chemical_formula_weight         1043.17
_chemical_name_systematic
;
?
;
_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
_audit_creation_date             2012-11-07T12:46:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                117.656(9)
_cell_angle_beta                 94.288(8)
_cell_angle_gamma                97.946(7)
_cell_formula_units_Z            1
_cell_length_a                   9.4686(9)
_cell_length_b                   11.8434(9)
_cell_length_c                   12.3923(10)
_cell_measurement_reflns_used    4019
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.4615
_cell_measurement_theta_min      4.2702
_cell_measurement_wavelength     0.71073
_cell_volume                     1203.7(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0679099
_diffrn_orient_matrix_UB_12      0.0051738
_diffrn_orient_matrix_UB_13      -0.1141414
_diffrn_orient_matrix_UB_21      0.0220964
_diffrn_orient_matrix_UB_22      0.1491096
_diffrn_orient_matrix_UB_23      0.075811
_diffrn_orient_matrix_UB_31      0.1502718
_diffrn_orient_matrix_UB_32      0.0128753
_diffrn_orient_matrix_UB_33      -0.0378065
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15935
_diffrn_reflns_theta_full        72.61
_diffrn_reflns_theta_max         72.61
_diffrn_reflns_theta_min         4.27
_exptl_absorpt_coefficient_mu    3.333
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.48664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             529
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1158P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.164
_refine_ls_wR_factor_ref         0.1916
_reflns_number_gt                3181
_reflns_number_total             4723
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7108831
_cod_data_source_file            c2cc38092g.txt
_cod_data_source_block           1np
_cod_original_cell_volume        1203.70(18)
_cod_database_code               7112288
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
Cu1 Cu 0.5 0.5 0 0.0374(3) Uani 1 2 d S
Cu2 Cu 0.84459(7) 0.27679(7) -0.02807(6) 0.0361(2) Uani 1 1 d .
P1 P 0.60581(12) 0.32713(12) 0.11671(11) 0.0329(3) Uani 1 1 d .
P2 P 1.14399(13) 0.43089(14) 0.06996(11) 0.0388(3) Uani 1 1 d .
O1 O 0.6585(3) 0.2256(3) 0.0067(3) 0.0372(8) Uani 1 1 d .
O2 O 0.4918(3) 0.3850(3) 0.0753(3) 0.0341(8) Uani 1 1 d .
O3 O 0.5504(4) 0.2747(4) 0.1973(3) 0.0430(9) Uani 1 1 d .
O4 O 1.0423(3) 0.3227(4) -0.0438(3) 0.0422(9) Uani 1 1 d .
O5 O 1.2374(4) 0.5280(4) 0.0486(3) 0.0444(10) Uani 1 1 d .
O6 O 1.2364(3) 0.3681(4) 0.1311(3) 0.0469(10) Uani 1 1 d .
O7 O 0.9393(16) 0.0854(15) -0.0337(13) 0.222(6) Uani 1 1 d .
N1 N 0.5621(4) 0.6571(4) 0.1709(4) 0.0366(9) Uani 1 1 d .
N2 N 0.7833(4) 0.1550(4) -0.2117(4) 0.0368(10) Uani 1 1 d .
N3 N 0.8990(4) 0.4052(4) 0.1625(3) 0.0330(9) Uani 1 1 d .
C1 C 0.7669(5) 0.4577(5) 0.1960(4) 0.0362(11) Uani 1 1 d .
H1A H 0.7619 0.5264 0.1724 0.043 Uiso 1 1 calc R
H1B H 0.7697 0.4971 0.2864 0.043 Uiso 1 1 calc R
C2 C 1.0220(5) 0.5050(5) 0.1767(4) 0.0401(12) Uani 1 1 d .
H2A H 1.0743 0.5489 0.2624 0.048 Uiso 1 1 calc R
H2B H 0.9859 0.5712 0.1607 0.048 Uiso 1 1 calc R
C3 C 0.9358(6) 0.3338(6) 0.2321(5) 0.0416(12) Uani 1 1 d .
H3A H 1.0198 0.2936 0.2026 0.05 Uiso 1 1 calc R
H3B H 0.8532 0.263 0.2133 0.05 Uiso 1 1 calc R
C4 C 0.9706(5) 0.4202(6) 0.3702(5) 0.0424(12) Uani 1 1 d .
C5 C 0.8604(6) 0.4324(7) 0.4425(5) 0.0482(14) Uani 1 1 d .
H5 H 0.7648 0.3858 0.4043 0.058 Uiso 1 1 calc R
C6 C 1.1094(5) 0.4875(6) 0.4298(5) 0.0470(14) Uani 1 1 d .
H6 H 1.1857 0.4787 0.3827 0.056 Uiso 1 1 calc R
C10 C 0.5053(6) 0.6534(5) 0.2662(5) 0.0400(12) Uani 1 1 d .
H10 H 0.4332 0.5807 0.25 0.048 Uiso 1 1 calc R
C11 C 0.5485(6) 0.7519(5) 0.3869(5) 0.0426(12) Uani 1 1 d .
H11 H 0.5081 0.7457 0.4523 0.051 Uiso 1 1 calc R
C12 C 0.6518(5) 0.8600(5) 0.4111(4) 0.0374(11) Uani 1 1 d .
C13 C 0.7075(6) 0.8629(5) 0.3130(5) 0.0405(12) Uani 1 1 d .
H13 H 0.7788 0.9349 0.3265 0.049 Uiso 1 1 calc R
C14 C 0.6597(5) 0.7603(5) 0.1938(4) 0.0365(11) Uani 1 1 d .
H14 H 0.6982 0.7646 0.1269 0.044 Uiso 1 1 calc R
C15 C 0.6958(6) 0.9675(5) 0.5410(4) 0.0394(12) Uani 1 1 d .
C16 C 0.8299(6) 1.0520(5) 0.5829(5) 0.0458(14) Uani 1 1 d .
H16 H 0.8949 1.0469 0.5268 0.055 Uiso 1 1 calc R
C17 C 0.8674(6) 1.1427(5) 0.7058(5) 0.0435(13) Uani 1 1 d .
H17 H 0.9591 1.1992 0.7322 0.052 Uiso 1 1 calc R
C18 C 0.6511(6) 1.0804(6) 0.7471(5) 0.0453(13) Uani 1 1 d .
H18 H 0.5854 1.0933 0.8041 0.054 Uiso 1 1 calc R
C19 C 0.6055(6) 0.9861(6) 0.6267(5) 0.0450(13) Uani 1 1 d .
H19 H 0.5114 0.9339 0.6028 0.054 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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 Cu1 O2 180 . 2_665
O2 Cu1 N1 90.44(16) . 2_665
O2 Cu1 N1 89.56(16) 2_665 2_665
O2 Cu1 N1 89.56(16) . .
O2 Cu1 N1 90.44(16) 2_665 .
N1 Cu1 N1 179.9990(10) 2_665 .
O4 Cu2 O1 171.37(17) . .
O4 Cu2 N2 93.79(15) . .
O1 Cu2 N2 91.70(15) . .
O4 Cu2 N3 88.33(15) . .
O1 Cu2 N3 86.37(14) . .
N2 Cu2 N3 177.44(16) . .
O3 P1 O1 112.0(2) . .
O3 P1 O2 111.0(2) . .
O1 P1 O2 111.0(2) . .
O3 P1 C1 112.4(2) . .
O1 P1 C1 103.4(2) . .
O2 P1 C1 106.7(2) . .
O5 P2 O4 115.4(2) . .
O5 P2 O6 111.4(2) . .
O4 P2 O6 109.1(2) . .
O5 P2 C2 111.7(3) . .
O4 P2 C2 103.2(2) . .
O6 P2 C2 105.4(2) . .
P1 O1 Cu2 116.98(19) . .
P1 O2 Cu1 133.32(19) . .
P2 O4 Cu2 118.4(2) . .
C14 N1 C10 118.5(4) . .
C14 N1 Cu1 123.2(3) . .
C10 N1 Cu1 118.2(3) . .
C17 N2 C18 116.9(4) 1_544 1_544
C17 N2 Cu2 123.6(3) 1_544 .
C18 N2 Cu2 119.4(4) 1_544 .
C1 N3 C2 112.8(4) . .
C1 N3 C3 110.9(4) . .
C2 N3 C3 112.2(4) . .
C1 N3 Cu2 103.6(3) . .
C2 N3 Cu2 105.9(3) . .
C3 N3 Cu2 111.0(3) . .
N3 C1 P1 110.2(3) . .
N3 C2 P2 110.2(4) . .
N3 C3 C4 113.5(5) . .
C6 C4 C5 118.0(5) . .
C6 C4 C3 122.3(5) . .
C5 C4 C3 119.7(5) . .
C6 C5 C4 120.3(5) 2_766 .
C4 C6 C5 121.6(5) . 2_766
N1 C10 C11 122.2(5) . .
C10 C11 C12 119.2(5) . .
C13 C12 C11 117.8(5) . .
C13 C12 C15 123.1(5) . .
C11 C12 C15 119.1(5) . .
C12 C13 C14 120.1(5) . .
N1 C14 C13 122.1(5) . .
C19 C15 C16 116.3(5) . .
C19 C15 C12 120.8(5) . .
C16 C15 C12 122.9(5) . .
C17 C16 C15 119.8(5) . .
N2 C17 C16 123.4(5) 1_566 .
N2 C18 C19 123.4(5) 1_566 .
C18 C19 C15 119.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.974(4) .
Cu1 O2 1.974(4) 2_665
Cu1 N1 2.036(4) 2_665
Cu1 N1 2.036(4) .
Cu2 O4 1.926(3) .
Cu2 O1 1.929(3) .
Cu2 N2 2.030(4) .
Cu2 N3 2.103(4) .
P1 O3 1.491(4) .
P1 O1 1.516(4) .
P1 O2 1.531(4) .
P1 C1 1.843(5) .
P2 O5 1.488(4) .
P2 O4 1.528(3) .
P2 O6 1.580(4) .
P2 C2 1.813(6) .
N1 C14 1.324(7) .
N1 C10 1.350(7) .
N2 C17 1.310(7) 1_544
N2 C18 1.337(7) 1_544
N3 C1 1.475(6) .
N3 C2 1.476(7) .
N3 C3 1.515(7) .
C3 C4 1.510(7) .
C4 C6 1.388(7) .
C4 C5 1.405(7) .
C5 C6 1.396(8) 2_766
C6 C5 1.396(8) 2_766
C10 C11 1.386(7) .
C11 C12 1.392(7) .
C12 C13 1.373(7) .
C12 C15 1.496(7) .
C13 C14 1.395(7) .
C15 C19 1.370(8) .
C15 C16 1.397(7) .
C16 C17 1.376(7) .
C17 N2 1.310(7) 1_566
C18 N2 1.337(7) 1_566
C18 C19 1.372(7) .
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
_platon_squeeze_void_content
1 0.022 0.081 0.081 339 98 ' '
