#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:05:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180411 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/80/7208018.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_7208018
loop_
_publ_author_name
'Yamada, Teppei'
'Kitagawa, Hiroshi'
_publ_section_title
;
 Syntheses of metal--organic frameworks with protected phosphonate ligands
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4148
_journal_paper_doi               10.1039/c2ce25358e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C41 H60 N3 O22 P2 Zn2'
_chemical_formula_weight         1139.60
_chemical_name_common            (Zn2(dppip)2(bpy)(H2O)4)(dmf)(H2O)1.5
_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_method           SHELXL-97
_cell_angle_alpha                81.6150(10)
_cell_angle_beta                 82.8130(10)
_cell_angle_gamma                70.7230(10)
_cell_formula_units_Z            1
_cell_length_a                   9.5545(12)
_cell_length_b                   10.3457(13)
_cell_length_c                   13.7876(17)
_cell_measurement_reflns_used    5785
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.44
_cell_volume                     1268.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'Bruker APEX-II CCD-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_sigmaI/netI    0.1235
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12527
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.50
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.8124
_exptl_absorpt_correction_T_min  0.7369
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             593
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.708
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0788
_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)+(0.0328P)²+6.5379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1709
_reflns_number_gt                3922
_reflns_number_total             5347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25358e.txt
_cod_data_source_block           p-1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7208018
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.23805(6) 0.44403(6) 0.13999(5) 0.02064(19) Uani 1 1 d . . .
O1 O 0.4237(4) 0.3260(4) 0.1911(3) 0.0218(8) Uani 1 1 d . . .
C1 C 0.5362(5) 0.3676(5) 0.1693(3) 0.0148(10) Uani 1 1 d . . .
O2 O 0.5302(4) 0.4826(3) 0.1262(3) 0.0223(8) Uani 1 1 d . . .
C2 C 0.6830(5) 0.2659(5) 0.1981(3) 0.0135(9) Uani 1 1 d . A .
C3 C 0.8131(5) 0.3001(5) 0.1783(3) 0.0135(9) Uani 1 1 d . . .
H3 H 0.812(6) 0.384(5) 0.157(4) 0.012(12) Uiso 1 1 d . . .
O3 O 1.0741(3) 0.3681(3) 0.1639(3) 0.0163(7) Uani 1 1 d . . .
C4 C 1.0914(5) 0.2396(5) 0.1762(3) 0.0136(9) Uani 1 1 d . . .
O4 O 1.2106(4) 0.1442(4) 0.1694(3) 0.0220(8) Uani 1 1 d . . .
C5 C 0.9499(5) 0.2033(5) 0.2006(3) 0.0124(9) Uani 1 1 d . . .
C6 C 0.9542(6) 0.0708(5) 0.2427(3) 0.0147(10) Uani 1 1 d . . .
H6 H 1.049(6) 0.003(6) 0.255(4) 0.021(14) Uiso 1 1 d . . .
P1 P 0.82869(18) -0.12810(13) 0.32718(10) 0.0258(4) Uani 1 1 d . . .
O5 O 0.7162(8) -0.1002(7) 0.4226(5) 0.0219(16) Uani 0.50 1 d P A 1
O6 O 0.7044(8) -0.1577(7) 0.2590(6) 0.0191(15) Uani 0.50 1 d P A 1
C7 C 0.8234(5) 0.0381(5) 0.2659(3) 0.0153(10) Uani 1 1 d . A .
C8 C 0.6878(5) 0.1349(5) 0.2428(3) 0.0144(10) Uani 1 1 d . . .
H8 H 0.594(6) 0.110(5) 0.256(4) 0.014(13) Uiso 1 1 d . . .
C9 C 0.7783(18) -0.0970(16) 0.5145(12) 0.051(4) Uiso 0.50 1 d P A 1
C10 C 0.752(3) 0.059(3) 0.5234(19) 0.104(8) Uiso 0.50 1 d P A 1
C11 C 0.673(2) -0.1452(18) 0.5965(13) 0.047(5) Uiso 0.50 1 d P A 1
C12 C 0.6588(14) -0.2330(12) 0.2599(9) 0.025(2) Uiso 0.50 1 d P A 2
C13 C 0.709(2) -0.3892(18) 0.2790(13) 0.028(5) Uiso 0.50 1 d P A 1
C14 C 0.4831(18) -0.1762(16) 0.2539(11) 0.031(4) Uiso 0.50 1 d P A 2
O9 O 0.9642(11) -0.2249(9) 0.3317(7) 0.023(2) Uiso 0.50 1 d P A 1
N1 N 0.1542(4) 0.6465(4) 0.0879(3) 0.0125(8) Uani 1 1 d . . .
C19 C 0.2369(6) 0.7306(5) 0.0716(5) 0.0300(14) Uani 1 1 d . . .
H19 H 0.341(7) 0.690(6) 0.085(4) 0.025(15) Uiso 1 1 d . . .
C20 C 0.1806(6) 0.8688(5) 0.0388(5) 0.0317(15) Uani 1 1 d . . .
H20 H 0.247(7) 0.912(7) 0.023(5) 0.042(19) Uiso 1 1 d . . .
C21 C 0.0317(5) 0.9258(4) 0.0191(3) 0.0135(9) Uani 1 1 d . . .
C22 C -0.0535(5) 0.8388(5) 0.0373(4) 0.0175(10) Uani 1 1 d . . .
H22 H -0.158(6) 0.866(5) 0.025(4) 0.019(14) Uiso 1 1 d . . .
C23 C 0.0093(5) 0.7012(5) 0.0699(4) 0.0168(10) Uani 1 1 d . . .
H23 H -0.048(6) 0.642(5) 0.083(4) 0.014(13) Uiso 1 1 d . . .
O11 O 0.2992(4) 0.3885(4) -0.0074(3) 0.0217(8) Uani 1 1 d . . .
O12 O 0.1830(6) 0.5200(5) 0.2873(4) 0.0523(13) Uani 1 1 d . . .
H2 H 0.350(6) 0.317(6) -0.004(4) 0.016(16) Uiso 1 1 d . . .
H2A H 0.344(6) 0.438(6) -0.039(4) 0.018(14) Uiso 1 1 d . . .
O15 O 0.088(3) 0.503(2) 0.341(2) 0.035(10) Uani 0.165(16) 1 d P . .
H2B H 0.401(8) 0.127(7) 0.086(5) 0.03(2) Uiso 1 1 d . . .
H2C H 0.481(14) 0.066(10) 0.008(10) 0.12(5) Uiso 1 1 d . . .
O14 O 0.4614(5) 0.1180(4) 0.0468(4) 0.0306(10) Uani 1 1 d . . .
O16 O 0.003(3) 0.525(3) 0.4681(19) 0.075(10) Uani 0.251(16) 1 d P . .
O7 O 0.9717(8) -0.2403(7) 0.2931(6) 0.0147(16) Uani 0.50 1 d P A 2
C15 C 0.7201(18) -0.1436(15) 0.5990(11) 0.032(3) Uiso 0.50 1 d P A 2
C16 C 0.9857(14) -0.2868(12) 0.5600(9) 0.032(3) Uiso 0.50 1 d P A 2
C17 C 0.8319(12) -0.2152(10) 0.5244(8) 0.021(2) Uiso 0.50 1 d P A 2
C18 C 0.6146(13) -0.2497(11) 0.2977(9) 0.022(2) Uiso 0.50 1 d P A 1
O8 O 0.6894(8) -0.1541(6) 0.3309(5) 0.0156(14) Uani 0.50 1 d P A 2
O10 O 0.8453(8) -0.1084(7) 0.4425(5) 0.0180(15) Uani 0.50 1 d P A 2
N2 N 0.6116(10) 0.3784(10) 0.4930(7) 0.027(2) Uani 0.50 1 d P B 3
O13 O 0.3896(13) 0.4672(13) 0.4279(8) 0.039(3) Uani 0.50 1 d P C 2
C24 C 0.5075(14) 0.3750(14) 0.4387(9) 0.034(3) Uani 0.50 1 d P C 2
C25 C 0.594(2) 0.497(2) 0.5424(14) 0.045(5) Uani 0.50 1 d P B 3
H31 H 0.6028 0.4692 0.6115 0.067 Uiso 0.50 1 calc PR B 3
H32 H 0.4974 0.5630 0.5327 0.067 Uiso 0.50 1 calc PR B 3
H33 H 0.6693 0.5378 0.5159 0.067 Uiso 0.50 1 calc PR B 3
C26 C 0.7556(14) 0.2700(15) 0.4972(11) 0.045(3) Uani 0.50 1 d P B 3
H26 H 0.7513 0.1915 0.4696 0.08(6) Uiso 0.50 1 calc PR B 3
H26A H 0.7791 0.2438 0.5644 0.07(5) Uiso 0.50 1 calc PR B 3
H26B H 0.8310 0.3036 0.4602 0.23(16) Uiso 0.50 1 calc PR B 3
C27 C 0.4883(19) -0.2058(17) 0.2368(12) 0.036(4) Uiso 0.50 1 d P A 1
C28 C 0.719(2) -0.3935(19) 0.3000(14) 0.034(5) Uiso 0.50 1 d P A 2
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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O1 Zn1 O3 115.38(13) . 1_455
O1 Zn1 N1 135.61(15) . .
O3 Zn1 N1 107.83(14) 1_455 .
O1 Zn1 O11 95.00(16) . .
O3 Zn1 O11 94.91(15) 1_455 .
N1 Zn1 O11 90.87(15) . .
O1 Zn1 O12 85.56(18) . .
O3 Zn1 O12 90.13(18) 1_455 .
N1 Zn1 O12 84.67(17) . .
O11 Zn1 O12 174.10(17) . .
C1 O1 Zn1 116.8(3) . .
O2 C1 O1 123.8(4) . .
O2 C1 C2 120.4(4) . .
O1 C1 C2 115.7(4) . .
C3 C2 C8 119.8(4) . .
C3 C2 C1 120.8(4) . .
C8 C2 C1 119.3(4) . .
C2 C3 C5 120.6(4) . .
C4 O3 Zn1 123.8(3) . 1_655
O4 C4 O3 126.8(4) . .
O4 C4 C5 118.2(4) . .
O3 C4 C5 115.0(4) . .
C3 C5 C6 119.1(4) . .
C3 C5 C4 120.4(4) . .
C6 C5 C4 120.4(4) . .
C7 C6 C5 120.2(4) . .
O9 P1 O8 125.9(5) . .
O9 P1 O7 21.3(4) . .
O8 P1 O7 118.1(4) . .
O9 P1 O5 121.0(5) . .
O8 P1 O5 60.8(4) . .
O7 P1 O5 138.4(4) . .
O9 P1 O10 85.8(5) . .
O8 P1 O10 104.9(4) . .
O7 P1 O10 107.1(4) . .
O5 P1 O10 45.9(3) . .
O9 P1 O6 116.8(5) . .
O8 P1 O6 34.8(3) . .
O7 P1 O6 99.0(4) . .
O5 P1 O6 94.6(4) . .
O10 P1 O6 139.7(4) . .
O9 P1 C7 116.7(4) . .
O8 P1 C7 113.0(3) . .
O7 P1 C7 110.9(3) . .
O5 P1 C7 105.9(3) . .
O10 P1 C7 101.0(3) . .
O6 P1 C7 97.6(3) . .
C9 O5 P1 117.2(8) . .
C18 O6 P1 123.0(6) . .
C6 C7 C8 120.2(4) . .
C6 C7 P1 120.0(4) . .
C8 C7 P1 119.9(4) . .
C7 C8 C2 119.9(4) . .
O5 C9 C11 103.7(12) . .
O5 C9 C10 106.1(14) . .
C11 C9 C10 106.6(15) . .
O8 C12 C14 105.4(10) . .
O8 C12 C28 108.1(10) . .
C14 C12 C28 113.2(12) . .
C19 N1 C23 117.4(4) . .
C19 N1 Zn1 122.5(3) . .
C23 N1 Zn1 120.1(3) . .
N1 C19 C20 123.1(5) . .
C19 C20 C21 119.9(5) . .
C22 C21 C20 116.7(4) . .
C22 C21 C21 122.0(5) . 2_575
C20 C21 C21 121.3(5) . 2_575
C21 C22 C23 120.7(4) . .
N1 C23 C22 122.2(4) . .
O15 O12 Zn1 123.4(16) . .
C15 C17 O10 106.6(9) . .
C15 C17 C16 114.5(10) . .
O10 C17 C16 107.5(8) . .
C27 C18 C13 109.4(12) . .
C27 C18 O6 105.1(10) . .
C13 C18 O6 105.9(11) . .
P1 O8 C12 122.5(7) . .
C17 O10 P1 120.5(6) . .
C25 N2 C26 116.4(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.941(3) .
Zn1 O3 1.946(3) 1_455
Zn1 N1 2.035(4) .
Zn1 O11 2.151(4) .
Zn1 O12 2.223(5) .
O1 C1 1.272(6) .
C1 O2 1.237(5) .
C1 C2 1.508(6) .
C2 C3 1.386(6) .
C2 C8 1.393(6) .
C3 C5 1.398(6) .
O3 C4 1.272(5) .
O3 Zn1 1.946(3) 1_655
C4 O4 1.241(6) .
C4 C5 1.506(6) .
C5 C6 1.398(6) .
C6 C7 1.388(7) .
P1 O9 1.353(10) .
P1 O8 1.435(7) .
P1 O7 1.545(8) .
P1 O5 1.588(8) .
P1 O10 1.666(7) .
P1 O6 1.729(7) .
P1 C7 1.790(4) .
O5 C9 1.474(17) .
O6 C18 1.485(12) .
C7 C8 1.392(7) .
C9 C11 1.56(2) .
C9 C10 1.56(3) .
C12 O8 1.473(13) .
C12 C14 1.59(2) .
C12 C28 1.60(2) .
C13 C18 1.47(2) .
N1 C19 1.336(6) .
N1 C23 1.351(6) .
C19 C20 1.379(7) .
C20 C21 1.393(7) .
C21 C22 1.380(6) .
C21 C21 1.493(8) 2_575
C22 C23 1.380(6) .
O12 O15 1.15(2) .
O16 O16 0.95(4) 2_566
C15 C17 1.475(19) .
C16 C17 1.518(16) .
C17 O10 1.485(11) .
C18 C27 1.47(2) .
N2 C25 1.44(2) .
N2 C26 1.462(16) .
O13 C24 1.221(17) .
