#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:02:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180409 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/78/7207886.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_7207886
loop_
_publ_author_name
'Fu, Ruibiao'
'Hu, Shengmin'
'Wu, Xintao'
_publ_section_title
;
 Syntheses, crystal structures, thermal stabilities and luminescence of
 two metal phosphonates
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3478
_journal_paper_doi               10.1039/c2ce25279a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C18 H24 N4 O12 P2 Zn3'
_chemical_formula_weight         746.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.70(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.566(15)
_cell_length_b                   8.573(8)
_cell_length_c                   18.719(17)
_cell_measurement_reflns_used    5673
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5750
_cell_measurement_theta_min      2.6224
_cell_volume                     2603(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19359
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    2.933
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8357
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         2.984
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0773P)²+39.4828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2038
_refine_ls_wR_factor_ref         0.2228
_reflns_number_gt                4458
_reflns_number_total             5913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25279a.txt
_cod_data_source_block           f1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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      p2(1)/c
_cod_database_code               7207886
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
Zn1 Zn -0.24254(6) 0.19845(11) 0.26012(5) 0.0230(2) Uani 1 1 d .
Zn2 Zn -0.06357(6) 0.77358(11) 0.27275(5) 0.0223(2) Uani 1 1 d .
Zn3 Zn -0.54833(6) 0.26450(11) 0.29065(5) 0.0247(3) Uani 1 1 d .
P1 P -0.08421(12) 0.4049(2) 0.28062(12) 0.0217(4) Uani 1 1 d .
P2 P -0.39029(14) 0.4392(3) 0.25646(14) 0.0302(5) Uani 1 1 d .
O1 O -0.1454(4) 0.3092(7) 0.3126(3) 0.0295(13) Uani 1 1 d .
O2 O -0.1173(4) 0.5681(7) 0.2587(3) 0.0285(13) Uani 1 1 d .
O3 O -0.0549(4) 0.3192(7) 0.2193(3) 0.0280(13) Uani 1 1 d .
O4 O 0.2261(3) 0.5914(7) 0.3324(3) 0.0264(12) Uani 1 1 d .
O5 O 0.1471(4) 0.4500(7) 0.2498(3) 0.0322(14) Uani 1 1 d .
O6 O -0.3213(4) 0.3606(8) 0.2273(4) 0.0433(18) Uani 1 1 d .
O7 O -0.4352(4) 0.3244(7) 0.2950(3) 0.0292(13) Uani 1 1 d .
O8 O -0.4441(5) 0.5297(8) 0.1981(4) 0.0414(16) Uani 1 1 d .
O9 O -0.2835(4) 1.0642(7) 0.3296(3) 0.0294(13) Uani 1 1 d .
O10 O -0.3634(4) 0.9348(7) 0.2376(3) 0.0317(14) Uani 1 1 d .
O11 O -0.1950(9) 0.4275(18) 0.4501(6) 0.082(4) Uani 0.75 1 d P
O12 O -0.2624(9) 0.5522(18) 0.1282(9) 0.100(6) Uani 0.75 1 d P
O13 O -0.2505(17) 0.301(3) 0.0425(13) 0.106(9) Uani 0.50 1 d P
N1 N 0.0560(4) 0.2010(8) 0.6149(4) 0.0262(15) Uani 1 1 d .
N2 N 0.0712(4) 0.3129(7) 0.3484(4) 0.0205(13) Uani 1 1 d .
N3 N -0.4515(5) 0.7041(8) 0.5981(4) 0.0303(16) Uani 1 1 d .
N4 N -0.4076(5) 0.7144(9) 0.3290(4) 0.0305(16) Uani 1 1 d .
C1 C -0.0137(5) 0.2113(9) 0.5639(5) 0.0255(17) Uani 1 1 d .
H1 H -0.0630 0.2258 0.5795 0.031 Uiso 1 1 calc R
C2 C -0.0169(5) 0.2018(9) 0.4898(4) 0.0247(17) Uani 1 1 d .
H2 H -0.0670 0.2105 0.4570 0.030 Uiso 1 1 calc R
C3 C 0.0557(5) 0.1790(9) 0.4648(5) 0.0245(17) Uani 1 1 d .
C4 C 0.1284(6) 0.1674(11) 0.5172(5) 0.034(2) Uani 1 1 d .
H3 H 0.1784 0.1528 0.5029 0.040 Uiso 1 1 calc R
C5 C 0.1264(6) 0.1774(13) 0.5897(5) 0.038(2) Uani 1 1 d .
H4 H 0.1757 0.1676 0.6235 0.046 Uiso 1 1 calc R
C6 C 0.0558(5) 0.1669(9) 0.3848(4) 0.0244(17) Uani 1 1 d .
H5 H 0.0976 0.0917 0.3785 0.029 Uiso 1 1 calc R
H6 H 0.0029 0.1258 0.3603 0.029 Uiso 1 1 calc R
C7 C 0.1541(4) 0.3778(9) 0.3748(4) 0.0198(15) Uani 1 1 d .
H7 H 0.1939 0.2939 0.3866 0.024 Uiso 1 1 calc R
H8 H 0.1550 0.4390 0.4185 0.024 Uiso 1 1 calc R
C8 C 0.1768(5) 0.4810(9) 0.3149(4) 0.0219(16) Uani 1 1 d .
C9 C 0.0084(5) 0.4343(9) 0.3505(4) 0.0215(16) Uani 1 1 d .
H9 H 0.0317 0.5357 0.3437 0.026 Uiso 1 1 calc R
H10 H -0.0062 0.4335 0.3981 0.026 Uiso 1 1 calc R
C10 C -0.5117(8) 0.7692(16) 0.5489(6) 0.061(4) Uani 1 1 d .
H11 H -0.5522 0.8240 0.5663 0.073 Uiso 1 1 calc R
C11 C -0.5184(7) 0.7616(16) 0.4755(6) 0.056(3) Uani 1 1 d .
H12 H -0.5616 0.8121 0.4447 0.067 Uiso 1 1 calc R
C12 C -0.4615(5) 0.6796(9) 0.4467(5) 0.0241(17) Uani 1 1 d .
C13 C -0.3985(6) 0.6085(15) 0.4958(6) 0.051(3) Uani 1 1 d .
H13 H -0.3586 0.5501 0.4793 0.061 Uiso 1 1 calc R
C14 C -0.3956(6) 0.6253(14) 0.5699(5) 0.041(2) Uani 1 1 d .
H14 H -0.3521 0.5790 0.6021 0.050 Uiso 1 1 calc R
C15 C -0.4733(5) 0.6637(10) 0.3653(5) 0.0276(18) Uani 1 1 d .
H15 H -0.4841 0.5545 0.3534 0.033 Uiso 1 1 calc R
H16 H -0.5227 0.7210 0.3438 0.033 Uiso 1 1 calc R
C16 C -0.3689(6) 0.8631(10) 0.3598(5) 0.0278(18) Uani 1 1 d .
H17 H -0.3240 0.8393 0.4003 0.033 Uiso 1 1 calc R
H18 H -0.4093 0.9239 0.3787 0.033 Uiso 1 1 calc R
C17 C -0.3358(5) 0.9607(10) 0.3044(5) 0.0247(17) Uani 1 1 d .
C18 C -0.3444(5) 0.5915(11) 0.3232(5) 0.0309(19) Uani 1 1 d .
H19 H -0.3249 0.5441 0.3706 0.037 Uiso 1 1 calc R
H20 H -0.2977 0.6390 0.3077 0.037 Uiso 1 1 calc R
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
O6 Zn1 O1 104.3(3) . .
O6 Zn1 O9 109.5(3) . 1_545
O1 Zn1 O9 108.2(3) . 1_545
O6 Zn1 O4 104.7(3) . 2_545
O1 Zn1 O4 114.2(2) . 2_545
O9 Zn1 O4 115.2(3) 1_545 2_545
O2 Zn2 O3 127.0(2) . 2
O2 Zn2 O5 111.6(3) . 2
O3 Zn2 O5 119.5(3) 2 2
O2 Zn2 N1 99.2(3) . 3_566
O3 Zn2 N1 92.7(3) 2 3_566
O5 Zn2 N1 91.7(3) 2 3_566
O2 Zn2 N2 93.9(2) . 2
O3 Zn2 N2 84.2(2) 2 2
O5 Zn2 N2 77.6(2) 2 2
N1 Zn2 N2 165.5(3) 3_566 2
O7 Zn3 O8 109.8(3) . 2_445
O7 Zn3 O10 117.1(3) . 2_445
O8 Zn3 O10 132.4(3) 2_445 2_445
O7 Zn3 N3 96.9(3) . 3_466
O8 Zn3 N3 90.7(3) 2_445 3_466
O10 Zn3 N3 91.2(3) 2_445 3_466
O7 Zn3 N4 102.1(3) . 2_445
O8 Zn3 N4 84.2(3) 2_445 2_445
O10 Zn3 N4 79.0(3) 2_445 2_445
N3 Zn3 N4 161.0(3) 3_466 2_445
O1 P1 O3 112.1(3) . .
O1 P1 O2 111.6(4) . .
O3 P1 O2 113.0(4) . .
O1 P1 C9 108.9(4) . .
O3 P1 C9 104.9(3) . .
O2 P1 C9 105.7(3) . .
O8 P2 O7 114.5(4) . .
O8 P2 O6 110.5(4) . .
O7 P2 O6 111.3(4) . .
O8 P2 C18 103.4(4) . .
O7 P2 C18 108.1(4) . .
O6 P2 C18 108.5(4) . .
P1 O1 Zn1 127.8(4) . .
P1 O2 Zn2 131.0(4) . .
P1 O3 Zn2 120.1(3) . 2_545
C8 O4 Zn1 108.2(5) . 2
C8 O5 Zn2 118.5(5) . 2_545
P2 O6 Zn1 135.9(4) . .
P2 O7 Zn3 136.4(4) . .
P2 O8 Zn3 118.9(4) . 2_455
C17 O9 Zn1 118.0(6) . 1_565
C17 O10 Zn3 118.4(5) . 2_455
C1 N1 C5 115.9(7) . .
C1 N1 Zn2 125.1(6) . 3_566
C5 N1 Zn2 119.0(6) . 3_566
C7 N2 C6 113.8(6) . .
C7 N2 C9 109.8(6) . .
C6 N2 C9 113.5(6) . .
C7 N2 Zn2 104.5(4) . 2_545
C6 N2 Zn2 110.9(5) . 2_545
C9 N2 Zn2 103.6(5) . 2_545
C10 N3 C14 114.8(8) . .
C10 N3 Zn3 118.6(6) . 3_466
C14 N3 Zn3 126.6(6) . 3_466
C15 N4 C16 112.2(7) . .
C15 N4 C18 114.8(7) . .
C16 N4 C18 112.0(7) . .
C15 N4 Zn3 113.5(5) . 2_455
C16 N4 Zn3 104.4(5) . 2_455
C18 N4 Zn3 98.8(5) . 2_455
N1 C1 C2 124.2(8) . .
C1 C2 C3 119.2(8) . .
C2 C3 C4 117.0(8) . .
C2 C3 C6 121.5(8) . .
C4 C3 C6 121.5(8) . .
C5 C4 C3 120.2(9) . .
N1 C5 C4 123.4(9) . .
N2 C6 C3 116.0(7) . .
N2 C7 C8 108.8(6) . .
O5 C8 O4 121.7(8) . .
O5 C8 C7 119.0(7) . .
O4 C8 C7 119.3(7) . .
N2 C9 P1 112.2(5) . .
N3 C10 C11 125.0(9) . .
C10 C11 C12 120.1(10) . .
C11 C12 C13 116.8(9) . .
C11 C12 C15 119.1(8) . .
C13 C12 C15 124.0(8) . .
C12 C13 C14 119.1(9) . .
N3 C14 C13 124.1(9) . .
N4 C15 C12 119.3(7) . .
N4 C16 C17 113.2(7) . .
O10 C17 O9 125.2(8) . .
O10 C17 C16 118.2(7) . .
O9 C17 C16 116.6(8) . .
N4 C18 P2 110.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 1.920(7) .
Zn1 O1 1.953(6) .
Zn1 O9 1.958(6) 1_545
Zn1 O4 2.026(6) 2_545
Zn2 O2 1.967(6) .
Zn2 O3 1.978(6) 2
Zn2 O5 2.036(6) 2
Zn2 N1 2.093(7) 3_566
Zn2 N2 2.271(7) 2
Zn3 O7 1.930(6) .
Zn3 O8 2.030(7) 2_445
Zn3 O10 2.058(6) 2_445
Zn3 N3 2.101(8) 3_466
Zn3 N4 2.251(8) 2_445
P1 O1 1.519(6) .
P1 O3 1.523(6) .
P1 O2 1.527(6) .
P1 C9 1.821(8) .
P2 O8 1.481(7) .
P2 O7 1.504(6) .
P2 O6 1.521(6) .
P2 C18 1.859(9) .
O3 Zn2 1.978(6) 2_545
O4 C8 1.250(9) .
O4 Zn1 2.026(6) 2
O5 C8 1.247(10) .
O5 Zn2 2.036(6) 2_545
O8 Zn3 2.030(7) 2_455
O9 C17 1.263(10) .
O9 Zn1 1.958(6) 1_565
O10 C17 1.261(11) .
O10 Zn3 2.058(6) 2_455
N1 C1 1.344(11) .
N1 C5 1.358(11) .
N1 Zn2 2.093(7) 3_566
N2 C7 1.472(9) .
N2 C6 1.473(9) .
N2 C9 1.476(10) .
N2 Zn2 2.271(7) 2_545
N3 C10 1.334(13) .
N3 C14 1.338(12) .
N3 Zn3 2.101(8) 3_466
N4 C15 1.461(11) .
N4 C16 1.490(11) .
N4 C18 1.505(11) .
N4 Zn3 2.251(8) 2_455
C1 C2 1.379(12) .
C2 C3 1.390(12) .
C3 C4 1.395(12) .
C3 C6 1.500(11) .
C4 C5 1.366(13) .
C7 C8 1.533(11) .
C10 C11 1.358(15) .
C11 C12 1.371(13) .
C12 C13 1.384(13) .
C12 C15 1.503(12) .
C13 C14 1.386(14) .
C16 C17 1.518(11) .
