#------------------------------------------------------------------------------
#$Date: 2019-09-07 07:09:17 +0300 (Sat, 07 Sep 2019) $
#$Revision: 218069 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/22/1552298.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1552298
loop_
_publ_author_name
'Falvello, Larry'
'Lotti, Paolo'
'Massera, Chiara'
'Tarantino, Serena C.'
'Zema, Michele'
'Puschmann, Horst'
'Agbahoungbata, Marielle Y.'
'Andreo, Jacopo'
'Sahadevan, Suchithra Ashoka'
'Bismuto, Alessandro'
'Bonfant, Giulia'
'Bonou, Sourou A. S.'
'Carraro, Claudia'
'Zotti, Marta De'
'di Biase, Armando'
'Fantini, Riccardo'
'Ferraboschi, Ilaria'
'Custodio, Jean Marcos Ferreira'
'Frigerio, Matteo'
'Gallo, Gianpiero'
'Gjyli, Silvana'
'Goudjil, Meriem'
'Igoa, Fernando'
'Kahveci, Enver'
'Kalienko, Maksim'
'Lorenzon, Sofia'
'Macera, Ludovico'
'Fajardo, Joaqun Joaqun Manrique'
'Nushi, Enida'
'Ouaatta, Said'
'Parisi, Emmanuele'
'Pasqualetto, Leonardo'
'Pesko, Edyta'
'Pierri, Giovanni'
'Pinalli, Roberta'
'Poppe, Romy'
'Santoro, Antonio'
'Smirnova, Ekaterina'
'Sorbara, Simona'
'Tensi, Leonardo'
'Tusha, Gers'
_publ_section_title
;
 Poly[(μ₄-phenylphosphonato)zinc(II)]
;
_journal_coeditor_code           HB4317
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x191222
_journal_paper_doi               10.1107/S2414314619012227
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          '[Zn (C6 H5 O3 P)]'
_chemical_formula_moiety         'C6 H5 O3 P Zn'
_chemical_formula_sum            'C6 H5 O3 P Zn'
_chemical_formula_weight         221.474
_chemical_name_systematic
;
Poly[(μ₄-phenylphosphonato)zinc(II)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.08.16 svn.r3652 for OlexSys, GUI svn.r5895)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.816(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8549(8)
_cell_length_b                   5.1581(3)
_cell_length_c                   10.5471(6)
_cell_measurement_reflns_used    1658
_cell_measurement_temperature    149.98
_cell_measurement_theta_max      74.777
_cell_measurement_theta_min      6.193
_cell_volume                     777.56(8)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2006)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
olex2.refine (Bourhis et al.,  2015)
;
_computing_structure_solution
;
olex2.solve (Bourhis et al.,  2015)
;
_diffrn_ambient_temperature      149.98
_diffrn_measured_fraction_theta_full 0.9891
_diffrn_measured_fraction_theta_max 0.9891
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonII'
_diffrn_measurement_method       'phi & omega scan'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1897
_diffrn_reflns_theta_full        72.6793
_diffrn_reflns_theta_max         72.68
_diffrn_reflns_theta_min         6.19
_exptl_absorpt_coefficient_mu    5.982
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             436.050
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.2276
_refine_diff_density_min         -1.0758
_refine_ls_goodness_of_fit_ref   1.0378
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    21
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1544
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      0.9884
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0246P)²+7.9936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                1498
_reflns_number_total             1544
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb4317sup1.cif
_cod_data_source_block           global
_cod_database_code               1552298
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
loop_
_atom_site_type_symbol
_atom_site_label
_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_disorder_group
Zn Zn1 0.49966(5) 0.70559(13) 0.64634(6) 0.0168(2) Uani 1.000000 .
P P1 0.38324(9) 0.7695(3) 0.35527(12) 0.0175(3) Uani 1.000000 .
O O3 0.4428(2) 0.6262(7) 0.2757(3) 0.0212(7) Uani 1.000000 .
O O2 0.4026(3) 1.0576(8) 0.3577(4) 0.0263(8) Uani 1.000000 .
O O1 0.4016(2) 0.6435(8) 0.4888(3) 0.0233(8) Uani 1.000000 .
C c4 0.0722(4) 0.6776(16) 0.1495(7) 0.0451(16) Uani 1.000000 .
H H4a 0.0075(4) 0.6593(16) 0.1062(7) 0.054(2) Uiso 0.498(9) 1
H H4b 0.0074(4) 0.6583(16) 0.1066(7) 0.054(2) Uiso 0.502(9) 2
C C1 0.2618(3) 0.7270(11) 0.2715(5) 0.0215(10) Uani 1.000000 .
C C2A 0.2065(8) 0.945(3) 0.2247(12) 0.036(3) Uani 0.498(9) 1
H H2A 0.2339(8) 1.112(3) 0.2334(12) 0.043(3) Uiso 0.498(9) 1
C C5A 0.1266(10) 0.459(3) 0.1968(17) 0.053(4) Uani 0.498(9) 1
H H5A 0.0988(10) 0.292(3) 0.1875(17) 0.063(4) Uiso 0.498(9) 1
C C3B 0.1330(9) 0.725(3) 0.0761(13) 0.045(3) Uani 0.502(9) 2
H H3B 0.1099(9) 0.743(3) -0.0167(13) 0.054(4) Uiso 0.502(9) 2
C C6B 0.1990(8) 0.681(3) 0.3468(12) 0.037(3) Uani 0.502(9) 2
H H6B 0.2215(8) 0.665(3) 0.4398(12) 0.044(4) Uiso 0.502(9) 2
C C3A 0.1118(9) 0.914(3) 0.1656(15) 0.050(4) Uani 0.498(9) 1
H H3A 0.0741(9) 1.062(3) 0.1359(15) 0.060(4) Uiso 0.498(9) 1
C C6A 0.2220(9) 0.488(3) 0.2578(15) 0.041(3) Uani 0.498(9) 1
H H6A 0.2593(9) 0.340(3) 0.2899(15) 0.049(4) Uiso 0.498(9) 1
C C2B 0.2298(8) 0.746(3) 0.1361(11) 0.034(3) Uani 0.502(9) 2
H H2B 0.2722(8) 0.772(3) 0.0843(11) 0.041(3) Uiso 0.502(9) 2
C C5B 0.1028(9) 0.658(3) 0.2850(14) 0.047(3) Uani 0.502(9) 2
H H5B 0.0597(9) 0.629(3) 0.3355(14) 0.056(4) Uiso 0.502(9) 2
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970
0.0030380000826
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
0.00000 0.00000 'International Tables'
C 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120
0.215599998832
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
0.01920 0.00962 'nternational Tables '
Zn 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630 58.70970
1.30410003662
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
-1.55644 0.70457 'International Tables'
O 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890
0.250800013542
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
0.05239 0.03376 'International Tables V'
P 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600 68.16450
1.11489999294
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
0.30359 0.43700 'International Tables Vo'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2 Zn1 O3 3_676 3_666 108.46(16)
O2 Zn1 O3 3_676 4_576 101.79(16)
O1 Zn1 O3 . 3_666 110.74(16)
O1 Zn1 O3 . 4_576 107.71(15)
O1 Zn1 O2 . 3_676 119.43(16)
O2 P1 O3 . . 110.0(2)
O1 P1 O3 . . 108.2(2)
O1 P1 O2 . . 115.0(2)
C1 P1 O3 . . 108.6(2)
C1 P1 O2 . . 106.8(2)
C1 P1 O1 . . 108.0(2)
P1 O3 Zn1 . 4_575 124.8(2)
P1 O3 Zn1 . 3_666 115.35(19)
P1 O2 Zn1 . 3_676 140.5(2)
P1 O1 Zn1 . . 129.8(2)
C5A c4 H4a . . 120.1(7)
C3B c4 H4b . . 119.4(6)
C3A c4 H4a . . 120.1(7)
C3A c4 C5A . . 119.7(9)
C5B c4 H4b . . 119.4(6)
C5B c4 C3B . . 121.3(8)
C6A C1 C2A . . 119.7(8)
C2B C1 C6B . . 120.3(8)
C3A C2A H2A . . 120.2(9)
C6A C5A H5A . . 120.2(9)
C2B C3B H3B . . 119.6(7)
C5B C6B H6B . . 119.9(8)
H3A C3A C2A . . 119.4(9)
H6A C6A C5A . . 119.9(9)
H2B C2B C3B . . 120.6(7)
H5B C5B C6B . . 120.6(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 . 1.914(4) yes
Zn1 O2 3_676 1.907(4) yes
Zn1 O3 4_576 1.989(4) yes
Zn1 O3 3_666 1.988(4) yes
P1 O1 . 1.507(4) yes
P1 O2 . 1.513(4) yes
P1 O3 . 1.561(4) yes
P1 C1 . 1.793(5) ?
c4 C5A . 1.397(18) ?
c4 C3B . 1.362(16) ?
c4 C3A . 1.343(18) ?
c4 C5B . 1.380(16) ?
C1 C2A . 1.398(14) ?
C1 C6B . 1.401(13) ?
C1 C6A . 1.358(14) ?
C1 C2B . 1.380(12) ?
C2A H2A . 0.9500 ?
C2A C3A . 1.384(18) ?
C5A H5A . 0.9500 ?
C5A C6A . 1.396(18) ?
C3B H3B . 0.9500 ?
C3B C2B . 1.408(16) ?
C6B H6B . 0.9500 ?
C6B C5B . 1.404(17) ?
C3A H3A . 0.9500 ?
C6A H6A . 0.9500 ?
C2B H2B . 0.9500 ?
C5B H5B . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2B H2B O1 1_555 1_555 4_575 0.95 2.45 3.378(13) 170 yes
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_site_symmetry_1
_geom_torsion
Zn1 O3 P1 O2 3_666 138.3(2)
Zn1 O3 P1 O2 4_575 -19.8(3)
Zn1 O3 P1 O1 4_575 -146.2(2)
Zn1 O3 P1 O1 3_666 12.0(3)
Zn1 O3 P1 C1 3_666 -105.1(3)
Zn1 O3 P1 C1 4_575 96.7(3)
Zn1 O2 P1 O3 3_676 -29.8(4)
Zn1 O2 P1 O1 3_676 92.6(4)
Zn1 O2 P1 C1 3_676 -147.5(4)
Zn1 O1 P1 O3 . 85.0(3)
Zn1 O1 P1 O2 . -38.3(4)
Zn1 O1 P1 C1 . -157.5(3)
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.758(6) 1 0 0 0 1 0 0 0 1
2 0.242(6) -1 0 -0.768 0 -1 0 0 0 1
