#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:44:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180353 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/22/7202289.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_7202289
loop_
_publ_author_name
'Samanamu, Christian R.'
'Zamora, Elena N.'
'Lesikar, Leslie A.'
'Montchamp, Jean-Luc'
'Richards, Anne F.'
_publ_section_title
;
 5-Pyrimidyl phosphonic acid as a building block for the synthesis of
 coordination polymers
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1372
_journal_paper_doi               10.1039/b809504n
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C8 H12 N4 O8 P2 Zn'
_chemical_formula_weight         419.53
_chemical_name_common            ((PymPO)Zn(H2O))
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5436(14)
_cell_length_b                   7.0918(8)
_cell_length_c                   15.5908(17)
_cell_measurement_reflns_used    1907
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.923
_cell_measurement_theta_min      2.6125
_cell_volume                     1386.9(3)
_computing_cell_refinement       'Bruker SAINT+ v. 6.36a'
_computing_data_collection       'Bruker SMART v. 5.626'
_computing_data_reduction        'Bruker SAINT+ v. 6.36a'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 6.12'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 6.12'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 6.12'
_computing_structure_solution    'XS, Bruker SHELXTL v. 6.12'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8009
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        <0.01
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  0.9798
_exptl_absorpt_correction_T_min  0.5874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS: SAINT+, 2001'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1683
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0340
_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)+(0.0367P)²+1.5917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                1225
_reflns_number_total             1683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809504n.txt
_cod_data_source_block           c:\xray\finish~1\pympo\znpymp~1\ar458
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7202289
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
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 0.5000 0.0000 0.5000 0.01093(14) Uani 1 2 d S . .
P1 P 0.36105(6) 0.25306(10) 0.65525(4) 0.00968(17) Uani 1 1 d . . .
N1 N 0.43133(19) 0.2114(3) 0.40963(15) 0.0140(5) Uani 1 1 d . . .
N2 N 0.36515(19) -0.0209(3) 0.88376(16) 0.0141(5) Uani 1 1 d . . .
O1 O 0.43985(16) 0.1391(3) 0.60618(13) 0.0162(5) Uani 1 1 d . . .
O2 O 0.39177(16) 0.4671(3) 0.64886(13) 0.0137(4) Uani 1 1 d D . .
O3 O 0.24483(16) 0.2279(3) 0.63450(13) 0.0161(5) Uani 1 1 d . . .
O4 O 0.64090(17) 0.1521(3) 0.51276(14) 0.0166(5) Uani 1 1 d D . .
C1 C 0.4174(2) 0.1702(4) 0.32639(18) 0.0134(6) Uani 1 1 d . . .
H1 H 0.4341 0.0481 0.3071 0.016 Uiso 1 1 calc R . .
C2 C 0.3793(2) 0.1987(4) 0.76764(18) 0.0115(6) Uani 1 1 d . . .
C3 C 0.3548(2) 0.0216(4) 0.80067(19) 0.0136(6) Uani 1 1 d . . .
H3 H 0.3299 -0.0720 0.7630 0.016 Uiso 1 1 calc R . .
C4 C 0.4042(2) 0.1155(4) 0.93369(19) 0.0141(6) Uani 1 1 d . . .
H4 H 0.4135 0.0859 0.9920 0.017 Uiso 1 1 calc R . .
H4A H 0.641(3) 0.256(5) 0.550(3) 0.044(12) Uiso 1 1 d D . .
H4B H 0.675(3) 0.192(6) 0.466(2) 0.042(12) Uiso 1 1 d D . .
H2 H 0.340(2) 0.547(4) 0.645(3) 0.041(12) Uiso 1 1 d D . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 Zn1 O1 180.00(6) 5_656 . ?
O1 Zn1 O4 90.80(8) 5_656 . ?
O1 Zn1 O4 89.20(8) . . ?
O1 Zn1 O4 89.20(8) 5_656 5_656 ?
O1 Zn1 O4 90.80(8) . 5_656 ?
O4 Zn1 O4 180.0 . 5_656 ?
O1 Zn1 N1 92.52(8) 5_656 5_656 ?
O1 Zn1 N1 87.48(8) . 5_656 ?
O4 Zn1 N1 87.71(8) . 5_656 ?
O4 Zn1 N1 92.29(8) 5_656 5_656 ?
O1 Zn1 N1 87.48(8) 5_656 . ?
O1 Zn1 N1 92.52(8) . . ?
O4 Zn1 N1 92.29(8) . . ?
O4 Zn1 N1 87.71(8) 5_656 . ?
N1 Zn1 N1 180.00(10) 5_656 . ?
O1 P1 O3 117.96(12) . . ?
O1 P1 O2 109.23(12) . . ?
O3 P1 O2 109.83(11) . . ?
O1 P1 C2 107.36(12) . . ?
O3 P1 C2 107.81(12) . . ?
O2 P1 C2 103.67(12) . . ?
C4 N1 C1 116.2(2) 8_565 . ?
C4 N1 Zn1 122.82(19) 8_565 . ?
C1 N1 Zn1 120.97(19) . . ?
C4 N2 C3 116.0(3) . . ?
P1 O1 Zn1 155.80(13) . . ?
P1 O2 H2 117(3) . . ?
Zn1 O4 H4A 118(2) . . ?
Zn1 O4 H4B 120(3) . . ?
H4A O4 H4B 104(4) . . ?
N1 C1 C2 122.4(3) . 8_565 ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 8_565 . ?
C1 C2 C3 115.8(3) 8_566 . ?
C1 C2 P1 122.7(2) 8_566 . ?
C3 C2 P1 121.5(2) . . ?
N2 C3 C2 122.7(3) . . ?
N2 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
N1 C4 N2 126.8(3) 8_566 . ?
N1 C4 H4 116.6 8_566 . ?
N2 C4 H4 116.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.0697(19) 5_656 ?
Zn1 O1 2.0697(19) . ?
Zn1 O4 2.080(2) . ?
Zn1 O4 2.080(2) 5_656 ?
Zn1 N1 2.230(2) 5_656 ?
Zn1 N1 2.230(2) . ?
P1 O1 1.488(2) . ?
P1 O3 1.504(2) . ?
P1 O2 1.569(2) . ?
P1 C2 1.809(3) . ?
N1 C4 1.328(4) 8_565 ?
N1 C1 1.342(4) . ?
N2 C4 1.334(4) . ?
N2 C3 1.336(4) . ?
O2 H2 0.865(10) . ?
O4 H4A 0.94(3) . ?
O4 H4B 0.89(3) . ?
C1 C2 1.390(4) 8_565 ?
C1 H1 0.9400 . ?
C2 C1 1.390(4) 8_566 ?
C2 C3 1.392(4) . ?
C3 H3 0.9400 . ?
C4 N1 1.328(4) 8_566 ?
C4 H4 0.9400 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Zn1 N1 C4 -159.0(2) 5_656 . . 8_565 ?
O1 Zn1 N1 C4 21.0(2) . . . 8_565 ?
O4 Zn1 N1 C4 -68.3(2) . . . 8_565 ?
O4 Zn1 N1 C4 111.7(2) 5_656 . . 8_565 ?
N1 Zn1 N1 C4 127(100) 5_656 . . 8_565 ?
O1 Zn1 N1 C1 19.5(2) 5_656 . . . ?
O1 Zn1 N1 C1 -160.5(2) . . . . ?
O4 Zn1 N1 C1 110.2(2) . . . . ?
O4 Zn1 N1 C1 -69.8(2) 5_656 . . . ?
N1 Zn1 N1 C1 -55(100) 5_656 . . . ?
O3 P1 O1 Zn1 33.2(4) . . . . ?
O2 P1 O1 Zn1 -93.0(3) . . . . ?
C2 P1 O1 Zn1 155.2(3) . . . . ?
O1 Zn1 O1 P1 4(100) 5_656 . . . ?
O4 Zn1 O1 P1 127.0(3) . . . . ?
O4 Zn1 O1 P1 -53.0(3) 5_656 . . . ?
N1 Zn1 O1 P1 -145.3(3) 5_656 . . . ?
N1 Zn1 O1 P1 34.7(3) . . . . ?
C4 N1 C1 C2 1.5(4) 8_565 . . 8_565 ?
Zn1 N1 C1 C2 -177.1(2) . . . 8_565 ?
O1 P1 C2 C1 112.9(2) . . . 8_566 ?
O3 P1 C2 C1 -119.1(2) . . . 8_566 ?
O2 P1 C2 C1 -2.7(3) . . . 8_566 ?
O1 P1 C2 C3 -67.7(3) . . . . ?
O3 P1 C2 C3 60.4(3) . . . . ?
O2 P1 C2 C3 176.8(2) . . . . ?
C4 N2 C3 C2 -2.2(4) . . . . ?
C1 C2 C3 N2 1.1(4) 8_566 . . . ?
P1 C2 C3 N2 -178.4(2) . . . . ?
C3 N2 C4 N1 1.6(4) . . . 8_566 ?
