#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:34:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180511 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/80/7218049.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_7218049
loop_
_publ_author_name
'Zhou, Ming-Jie'
'Li, Bing'
'Liu, Li'
'Feng, Yan-Long'
'Guo, Jian-Zhong'
_publ_section_title
;
 Two polymorphs of zinc(ii) coordination polymers constructed from
 2-carboxyethyl(phenyl)phosphinate and 1,4-bis(1H-imidazol-1-yl)butane
 ligands
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              10034
_journal_paper_doi               10.1039/C4CE01102C
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C14 H16 N2 O4 P Zn'
_chemical_formula_weight         372.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 127.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.174(7)
_cell_length_b                   5.5878(11)
_cell_length_c                   20.516(4)
_cell_measurement_reflns_used    3423
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.11
_cell_volume                     2999.7(16)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scans'
_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  0.0620
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13309
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_number         image
_exptl_absorpt_coefficient_mu    1.763
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.185
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3423
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0502
_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)+(0.0359P)²+38.1668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                2439
_reflns_number_total             3423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01102c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7218049--7218050.cif.'
_cod_original_cell_volume        2999.6(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7218049
#BEGIN Tags that were not found in dictionaries:
_diffrn_reflns_av__uneti/neti    0.0503
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Zn Zn 0.11928(2) 0.35377(11) 0.09689(4) 0.02479(19) Uani 1 1 d .
O1 O 0.05371(15) 0.2939(8) 0.0713(3) 0.0365(10) Uani 1 1 d .
N2 N 0.23171(18) 0.5492(9) 0.3410(3) 0.0320(11) Uani 1 1 d .
N1 N 0.17881(17) 0.3911(9) 0.2172(3) 0.0286(10) Uani 1 1 d .
C11 C 0.2195(2) 0.2394(11) 0.2658(3) 0.0306(12) Uani 1 1 d .
H11A H 0.2238 0.0937 0.2490 0.037 Uiso 1 1 calc R
C9 C 0.0422(2) 0.4306(10) 0.1071(3) 0.0288(12) Uani 1 1 d .
C10 C 0.1872(2) 0.5760(10) 0.2641(3) 0.0306(12) Uani 1 1 d .
H10A H 0.1655 0.7069 0.2466 0.037 Uiso 1 1 calc R
C12 C 0.2524(2) 0.3358(12) 0.3425(4) 0.0356(13) Uani 1 1 d .
H12A H 0.2831 0.2697 0.3872 0.043 Uiso 1 1 calc R
C14 C 0.2391(3) 0.6593(12) 0.4651(3) 0.0401(15) Uani 1 1 d .
H14A H 0.2519 0.5012 0.4885 0.048 Uiso 1 1 calc R
H14B H 0.2022 0.6559 0.4325 0.048 Uiso 1 1 calc R
C13 C 0.2531(3) 0.7178(13) 0.4096(4) 0.0414(16) Uani 1 1 d .
H13A H 0.2410 0.8776 0.3873 0.050 Uiso 1 1 calc R
H13B H 0.2900 0.7181 0.4422 0.050 Uiso 1 1 calc R
O2 O 0.06771(17) 0.6062(8) 0.1491(3) 0.0449(11) Uani 1 1 d .
P P -0.10226(5) 0.1523(2) -0.00265(8) 0.0232(3) Uani 1 1 d .
C7 C -0.0368(2) 0.1605(10) 0.0360(3) 0.0284(11) Uani 1 1 d .
H7A H -0.0204 0.0113 0.0644 0.034 Uiso 1 1 calc R
H7B H -0.0360 0.1729 -0.0103 0.034 Uiso 1 1 calc R
C8 C -0.0065(2) 0.3688(10) 0.0953(3) 0.0287(12) Uani 1 1 d .
H8A H -0.0283 0.5092 0.0747 0.034 Uiso 1 1 calc R
H8B H 0.0023 0.3293 0.1487 0.034 Uiso 1 1 calc R
C1 C -0.1018(2) 0.1052(10) 0.0846(3) 0.0304(11) Uani 1 1 d DU
C6 C -0.1233(3) 0.2713(14) 0.1060(5) 0.064(2) Uani 1 1 d DU
H6A H -0.1386 0.4086 0.0742 0.076 Uiso 1 1 calc R
C4 C -0.0999(3) 0.0323(11) 0.2224(4) 0.0486(17) Uani 1 1 d DU
H4A H -0.0992 0.0094 0.2680 0.058 Uiso 1 1 calc R
C2 C -0.0806(4) -0.0935(17) 0.1325(6) 0.076(2) Uani 1 1 d U
H2A H -0.0666 -0.2078 0.1186 0.091 Uiso 1 1 calc R
C5 C -0.1222(4) 0.2355(14) 0.1725(5) 0.079(3) Uani 1 1 d DU
H5A H -0.1367 0.3498 0.1853 0.095 Uiso 1 1 calc R
O4 O -0.12693(14) 0.3936(7) -0.0393(2) 0.0294(9) Uani 1 1 d .
C3 C -0.0786(4) -0.1347(16) 0.2006(6) 0.084(3) Uani 1 1 d DU
H3A H -0.0633 -0.2728 0.2319 0.100 Uiso 1 1 calc R
O3 O -0.13094(15) -0.0533(7) -0.0615(2) 0.0311(9) Uani 1 1 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'
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 Zn O4 120.32(18) . 5_565
O1 Zn O3 101.38(17) . 5
O4 Zn O3 105.40(16) 5_565 5
O1 Zn N1 116.43(18) . .
O4 Zn N1 105.81(18) 5_565 .
O3 Zn N1 105.96(18) 5 .
C9 O1 Zn 115.4(4) . .
C10 N2 C12 107.2(5) . .
C10 N2 C13 125.9(5) . .
C12 N2 C13 126.9(5) . .
C10 N1 C11 106.3(5) . .
C10 N1 Zn 125.7(4) . .
C11 N1 Zn 127.9(4) . .
C12 C11 N1 109.2(5) . .
C12 C11 H11A 125.4 . .
N1 C11 H11A 125.4 . .
O2 C9 O1 124.0(5) . .
O2 C9 C8 119.8(5) . .
O1 C9 C8 116.1(5) . .
N1 C10 N2 110.7(5) . .
N1 C10 H10A 124.6 . .
N2 C10 H10A 124.6 . .
C11 C12 N2 106.5(5) . .
C11 C12 H12A 126.7 . .
N2 C12 H12A 126.7 . .
C13 C14 C14 112.2(7) . 7_566
C13 C14 H14A 109.2 . .
C14 C14 H14A 109.2 7_566 .
C13 C14 H14B 109.2 . .
C14 C14 H14B 109.2 7_566 .
H14A C14 H14B 107.9 . .
N2 C13 C14 113.2(5) . .
N2 C13 H13A 108.9 . .
C14 C13 H13A 108.9 . .
N2 C13 H13B 108.9 . .
C14 C13 H13B 108.9 . .
H13A C13 H13B 107.8 . .
O3 P O4 113.5(2) . .
O3 P C7 111.7(2) . .
O4 P C7 109.5(2) . .
O3 P C1 107.5(2) . .
O4 P C1 107.2(2) . .
C7 P C1 107.2(3) . .
C8 C7 P 113.2(4) . .
C8 C7 H7A 108.9 . .
P C7 H7A 108.9 . .
C8 C7 H7B 108.9 . .
P C7 H7B 108.9 . .
H7A C7 H7B 107.7 . .
C9 C8 C7 114.4(5) . .
C9 C8 H8A 108.7 . .
C7 C8 H8A 108.7 . .
C9 C8 H8B 108.7 . .
C7 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
C2 C1 C6 116.9(6) . .
C2 C1 P 121.7(5) . .
C6 C1 P 121.5(5) . .
C5 C6 C1 121.0(7) . .
C5 C6 H6A 119.5 . .
C1 C6 H6A 119.5 . .
C5 C4 C3 116.9(7) . .
C5 C4 H4A 121.6 . .
C3 C4 H4A 121.6 . .
C1 C2 C3 123.5(8) . .
C1 C2 H2A 118.2 . .
C3 C2 H2A 118.2 . .
C6 C5 C4 122.1(7) . .
C6 C5 H5A 119.0 . .
C4 C5 H5A 119.0 . .
P O4 Zn 135.3(2) . 5_565
C2 C3 C4 119.6(8) . .
C2 C3 H3A 120.2 . .
C4 C3 H3A 120.2 . .
P O3 Zn 141.1(3) . 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn O1 1.927(4) .
Zn O4 1.955(4) 5_565
Zn O3 1.960(4) 5
Zn N1 2.010(5) .
O1 C9 1.271(7) .
N2 C10 1.353(7) .
N2 C12 1.368(8) .
N2 C13 1.463(7) .
N1 C10 1.320(7) .
N1 C11 1.371(7) .
C11 C12 1.359(8) .
C11 H11A 0.9300 .
C9 O2 1.236(7) .
C9 C8 1.520(8) .
C10 H10A 0.9300 .
C12 H12A 0.9300 .
C14 C13 1.506(8) .
C14 C14 1.527(11) 7_566
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
P O3 1.507(4) .
P O4 1.516(4) .
P C7 1.797(5) .
P C1 1.798(5) .
C7 C8 1.530(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C1 C2 1.358(10) .
C1 C6 1.396(2) .
C6 C5 1.357(10) .
C6 H6A 0.9300 .
C4 C5 1.397(2) .
C4 C3 1.397(2) .
C4 H4A 0.9300 .
C2 C3 1.378(11) .
C2 H2A 0.9300 .
C5 H5A 0.9300 .
O4 Zn 1.955(4) 5_565
C3 H3A 0.9300 .
O3 Zn 1.960(4) 5
