#------------------------------------------------------------------------------
#$Date: 2016-08-06 03:52:18 +0300 (Sat, 06 Aug 2016) $
#$Revision: 185042 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/61/7226157.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_7226157
loop_
_publ_author_name
'Heering, Christian'
'Francis, Biju'
'Nateghi, Bahareh'
'Makhloufi, Gamall'
'Lüdeke, Steffen'
'Janiak, Christoph'
_publ_section_title
;
 Syntheses, structures and properties of group 12 element (Zn, Cd, Hg)
 coordination polymers with a mixed-functional
 phosphonate-biphenyl-carboxylate linker
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5209
_journal_paper_doi               10.1039/C6CE00587J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C13 H9 O5 P Zn'
_chemical_formula_sum            'C13 H9 O5 P Zn'
_chemical_formula_weight         341.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-13 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.766(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2848(12)
_cell_length_b                   8.1031(18)
_cell_length_c                   27.371(6)
_cell_measurement_reflns_used    2538
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      2.284
_cell_volume                     1171.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'DIAMOND 3.2 (Crystal Impact, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            5207
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.965
_diffrn_reflns_theta_max         24.965
_diffrn_reflns_theta_min         2.233
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    2.249
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_description       spheric
_exptl_crystal_F_000             688
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_refine_diff_density_max         3.634
_refine_diff_density_min         -1.723
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0504P)²+40.4792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                912
_reflns_number_total             1106
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00587j2.cif
_cod_data_source_block           BPPA_Zn
_cod_database_code               7226157
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.946
_solvent_exptl_crystal_recrystallization_method water
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.5000 0.81938(15) 0.5000 0.0173(4) Uani 1 2 d S T P . .
P P 0.5626(4) 0.5000 0.43826(9) 0.0083(6) Uani 1 2 d S T P A .
O1 O 0.4161(8) 0.6556(5) 0.45089(16) 0.0089(10) Uani 1 1 d . . . . .
O2 O 0.8314(16) 0.5000 0.4632(3) 0.0332(15) Uani 1 2 d S T P . .
C1 C 0.6120(18) 0.5000 0.3737(4) 0.013(2) Uani 1 2 d S T P . .
C2 C 0.813(3) 0.418(2) 0.3553(5) 0.025(3) Uani 0.5 1 d . . P A -1
H2 H 0.9253 0.3599 0.3770 0.029 Uiso 0.5 1 calc R U P A -1
C3 C 0.856(3) 0.416(2) 0.3060(5) 0.027(4) Uani 0.5 1 d . . P A -1
H3 H 0.9967 0.3567 0.2944 0.032 Uiso 0.5 1 calc R U P A -1
C4 C 0.6990(19) 0.5000 0.2727(4) 0.017(2) Uani 1 2 d S T P . .
C5 C 0.493(3) 0.581(2) 0.2915(5) 0.023(3) Uani 0.5 1 d . . P A -2
H5 H 0.3779 0.6370 0.2697 0.028 Uiso 0.5 1 calc R U P A -2
C6 C 0.449(3) 0.584(2) 0.3414(5) 0.025(3) Uani 0.5 1 d . . P A -2
H6 H 0.3089 0.6429 0.3534 0.029 Uiso 0.5 1 calc R U P A -2
C7 C 0.750(2) 0.5000 0.2192(4) 0.021(2) Uani 1 2 d S T P A .
C8 C 0.958(3) 0.418(3) 0.2015(6) 0.038(5) Uani 0.5 1 d . . P A -3
H8 H 1.0693 0.3628 0.2239 0.046 Uiso 0.5 1 calc R U P A -3
C9 C 1.009(4) 0.415(3) 0.1526(7) 0.048(5) Uani 0.5 1 d . . P A -3
H9 H 1.1509 0.3560 0.1415 0.057 Uiso 0.5 1 calc R U P A -3
C10 C 0.848(3) 0.5000 0.1191(4) 0.037(3) Uani 1 2 d S T P . .
C11 C 0.641(4) 0.577(3) 0.1365(6) 0.048(6) Uani 0.5 1 d . . P A -4
H11 H 0.5263 0.6303 0.1143 0.057 Uiso 0.5 1 calc R U P A -4
C12 C 0.596(3) 0.579(3) 0.1853(6) 0.037(5) Uani 0.5 1 d . . P A -4
H12 H 0.4517 0.6368 0.1963 0.045 Uiso 0.5 1 calc R U P A -4
C13 C 0.910(3) 0.5000 0.0661(5) 0.055(4) Uani 1 2 d S T P A .
O3 O 0.766(2) 0.5737(15) 0.0382(4) 0.0332(15) Uani 0.5 1 d . . P A -5
H3A H 0.8175 0.5662 0.0096 0.050 Uiso 0.5 1 calc R U P A -5
O4 O 1.103(2) 0.4214(16) 0.0530(4) 0.0332(15) Uani 0.5 1 d . . P A -5
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'
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'
O O 0.0106 0.0060 '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'
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 Zn O1 93.2(3) . 2_656
O1 Zn O2 162.8(3) . 7_666
O1 Zn O2 93.7(2) 2_656 7_666
O1 Zn O2 93.7(2) . 3_455
O1 Zn O2 162.8(3) 2_656 3_455
O2 Zn O2 84.2(4) 7_666 3_455
O1 Zn Zn 62.57(13) . 7_566
O1 Zn Zn 85.55(13) 2_656 7_566
O2 Zn Zn 133.8(2) 7_666 7_566
O2 Zn Zn 83.6(2) 3_455 7_566
O1 Zn Zn 85.55(13) . 7_666
O1 Zn Zn 62.57(13) 2_656 7_666
O2 Zn Zn 83.6(2) 7_666 7_666
O2 Zn Zn 133.8(2) 3_455 7_666
Zn Zn Zn 133.90(9) 7_566 7_666
O1 Zn Zn 133.42(13) . 5_676
O1 Zn Zn 133.42(13) 2_656 5_676
O2 Zn Zn 42.12(18) 7_666 5_676
O2 Zn Zn 42.12(18) 3_455 5_676
Zn Zn Zn 113.05(4) 7_566 5_676
Zn Zn Zn 113.05(5) 7_666 5_676
O1 P O1 111.6(4) 6_565 .
O1 P O2 111.3(2) 6_565 .
O1 P O2 111.3(2) . .
O1 P C1 108.3(2) 6_565 .
O1 P C1 108.3(2) . .
O2 P C1 105.9(4) . .
P O1 Zn 128.2(3) . .
P O2 Zn 128.0(3) . 7_666
P O2 Zn 128.0(3) . 3_545
Zn O2 Zn 95.8(4) 7_666 3_545
C2 C1 P 120.2(8) . .
C6 C1 P 121.3(8) . .
C1 C2 C3 121.4(13) . .
C1 C2 H2 119.3 . .
C3 C2 H2 119.3 . .
C2 C3 C4 121.8(14) . .
C2 C3 H3 119.1 . .
C4 C3 H3 119.1 . .
C5 C4 C7 122.1(9) . .
C3 C4 C7 121.2(9) . .
C4 C5 C6 121.7(13) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C1 C6 C5 120.0(13) . .
C1 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C12 C7 C4 122.5(10) . .
C8 C7 C4 120.8(10) . .
C9 C8 C7 122.1(16) . .
C9 C8 H8 119.0 . .
C7 C8 H8 119.0 . .
C8 C9 C10 119.7(17) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C11 C10 C13 122.8(12) . .
C9 C10 C13 119.2(12) . .
C10 C11 C12 121.1(16) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C11 C12 C7 122.4(16) . .
C11 C12 H12 118.8 . .
C7 C12 H12 118.8 . .
O3 C13 O4 124.2(14) . .
O3 C13 C10 117.2(12) . .
O4 C13 C10 118.6(11) . .
C13 O3 H3A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn O1 1.931(4) .
Zn O1 1.931(4) 2_656
Zn O2 1.973(6) 7_666
Zn O2 1.973(5) 3_455
Zn Zn 2.8717(11) 7_566
Zn Zn 2.8717(11) 7_666
Zn Zn 2.927(3) 5_676
P O1 1.525(5) 6_565
P O1 1.525(4) .
P O2 1.557(9) .
P C1 1.793(10) .
O2 Zn 1.973(5) 7_666
O2 Zn 1.973(5) 3_545
C1 C2 1.363(17) .
C1 C6 1.391(17) .
C2 C3 1.38(2) .
C2 H2 0.9500 .
C3 C4 1.389(18) .
C3 H3 0.9500 .
C4 C5 1.387(18) .
C4 C7 1.497(14) .
C5 C6 1.39(2) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.37(2) .
C7 C8 1.38(2) .
C8 C9 1.37(2) .
C8 H8 0.9500 .
C9 C10 1.41(2) .
C9 H9 0.9500 .
C10 C11 1.36(2) .
C10 C13 1.495(18) .
C11 C12 1.37(2) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 O3 1.221(16) .
C13 O4 1.262(16) .
O3 H3A 0.8400 .
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
C2 H2 O1 0.95 2.62 3.400(16) 140.2 3_545
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
O1 P O1 Zn 113.4(3) 6_565 .
O2 P O1 Zn -11.5(5) . .
C1 P O1 Zn -127.5(4) . .
O1 P O2 Zn -132.8(4) 6_565 7_666
O1 P O2 Zn -7.7(6) . 7_666
C1 P O2 Zn 109.8(5) . 7_666
O1 P O2 Zn 7.7(6) 6_565 3_545
O1 P O2 Zn 132.8(4) . 3_545
C1 P O2 Zn -109.8(5) . 3_545
O1 P C1 C2 -84.9(10) 6_565 .
O1 P C1 C2 154.0(9) . .
O2 P C1 C2 34.5(9) . .
O1 P C1 C6 95.5(9) 6_565 .
O1 P C1 C6 -25.6(10) . .
O2 P C1 C6 -145.1(9) . .
P C1 C2 C3 -179.6(12) . .
C1 C2 C3 C4 1(2) . .
C2 C3 C4 C7 179.0(13) . .
C7 C4 C5 C6 -178.5(12) . .
P C1 C6 C5 -179.9(12) . .
C4 C5 C6 C1 -2(2) . .
C4 C7 C8 C9 179.4(16) . .
C7 C8 C9 C10 1(3) . .
C8 C9 C10 C13 178.1(16) . .
C13 C10 C11 C12 -177.8(15) . .
C10 C11 C12 C7 -2(3) . .
C4 C7 C12 C11 -179.2(15) . .
