#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:32:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180477 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/46/7214642.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_7214642
loop_
_publ_author_name
'Fu, Ruibiao'
'Hu, Shengmin'
'Wu, Xintao'
_publ_section_title
;
 New 3D metal phosphonates with bright tunable luminescence for the
 reversible sensing of nitrobenzene
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              5761
_journal_paper_doi               10.1039/c2ce25608h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C14 H18 N2 O10 P2 Zn2'
_chemical_formula_weight         566.98
_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                 112.509(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.334(16)
_cell_length_b                   9.933(5)
_cell_length_c                   8.938(5)
_cell_measurement_reflns_used    2549
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5244
_cell_measurement_theta_min      2.4666
_cell_volume                     1914(2)
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7319
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    2.733
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8846
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0305
_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)+(0.0405P)²+3.2292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                1974
_reflns_number_total             2174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25608h.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
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1913.9(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7214642
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
Zn1 Zn 0.167546(13) 0.02981(3) 0.13875(3) 0.02112(11) Uani 1 1 d
P1 P 0.22835(3) 0.30818(6) 0.19909(8) 0.02068(16) Uani 1 1 d
O1 O 0.23634(8) 0.16283(17) 0.1557(2) 0.0237(4) Uani 1 1 d
O2 O 0.28180(9) 0.36412(19) 0.3385(2) 0.0296(4) Uani 1 1 d
O3 O 0.21031(10) 0.4012(2) 0.0465(3) 0.0303(5) Uani 1 1 d
H1 H 0.2217(18) 0.388(4) -0.007(4) 0.038(13) Uiso 1 1 d
O4 O 0.14855(9) 0.00092(18) 0.3442(2) 0.0267(4) Uani 1 1 d
O5 O 0.08786(9) 0.06003(19) 0.4700(2) 0.0281(4) Uani 1 1 d
N1 N 0.11224(9) 0.21368(19) 0.1399(2) 0.0179(4) Uani 1 1 d
C1 C 0.16011(12) 0.3063(2) 0.2491(3) 0.0206(5) Uani 1 1 d
H3 H 0.1749(13) 0.274(3) 0.360(4) 0.023(7) Uiso 1 1 d
H2 H 0.1444(13) 0.394(3) 0.256(3) 0.020(7) Uiso 1 1 d
C2 C 0.07096(12) 0.1674(3) 0.2189(3) 0.0223(5) Uani 1 1 d
H5 H 0.0383(14) 0.120(3) 0.145(4) 0.025(7) Uiso 1 1 d
H4 H 0.0575(16) 0.232(4) 0.261(4) 0.036(9) Uiso 1 1 d
C3 C 0.10437(11) 0.0688(2) 0.3525(3) 0.0213(5) Uani 1 1 d
C4 C 0.07538(13) 0.2735(3) -0.0226(3) 0.0227(5) Uani 1 1 d
H7 H 0.0486(12) 0.203(3) -0.080(3) 0.012(6) Uiso 1 1 d
H6 H 0.1012(13) 0.295(3) -0.059(3) 0.015(7) Uiso 1 1 d
C5 C 0.03586(12) 0.3913(3) -0.0167(3) 0.0240(5) Uani 1 1 d
C6 C 0.05976(13) 0.5216(3) 0.0103(4) 0.0286(6) Uani 1 1 d
H8 H 0.0968(17) 0.540(3) 0.019(4) 0.035(9) Uiso 1 1 d
C7 C -0.02446(13) 0.3714(3) -0.0275(3) 0.0279(6) Uani 1 1 d
H9 H -0.0408(15) 0.286(3) -0.044(4) 0.030(8) Uiso 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
O2 Zn1 O1 96.22(9) 4_545 .
O2 Zn1 O4 96.62(8) 4_545 .
O1 Zn1 O4 117.02(8) . .
O2 Zn1 O5 92.87(9) 4_545 6
O1 Zn1 O5 141.85(8) . 6
O4 Zn1 O5 98.49(9) . 6
O2 Zn1 N1 174.15(7) 4_545 .
O1 Zn1 N1 84.83(8) . .
O4 Zn1 N1 77.82(7) . .
O5 Zn1 N1 89.81(8) 6 .
O2 P1 O1 114.87(11) . .
O2 P1 O3 111.57(12) . .
O1 P1 O3 110.83(12) . .
O2 P1 C1 109.30(12) . .
O1 P1 C1 104.94(11) . .
O3 P1 C1 104.60(13) . .
P1 O1 Zn1 117.58(11) . .
P1 O2 Zn1 131.82(12) . 4
C3 O4 Zn1 115.92(16) . .
C3 O5 Zn1 99.24(16) . 6_556
C2 N1 C1 110.2(2) . .
C2 N1 C4 110.6(2) . .
C1 N1 C4 113.5(2) . .
C2 N1 Zn1 103.42(14) . .
C1 N1 Zn1 102.61(15) . .
C4 N1 Zn1 115.90(15) . .
N1 C1 P1 110.80(17) . .
N1 C2 C3 110.4(2) . .
O5 C3 O4 122.3(2) . .
O5 C3 C2 118.5(2) . .
O4 C3 C2 119.2(2) . .
N1 C4 C5 114.0(2) . .
C7 C5 C6 118.2(3) . .
C7 C5 C4 120.4(3) . .
C6 C5 C4 121.3(3) . .
C7 C6 C5 121.0(3) 5_565 .
C5 C7 C6 120.8(3) . 5_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.991(2) 4_545
Zn1 O1 2.039(2) .
Zn1 O4 2.067(2) .
Zn1 O5 2.093(2) 6
Zn1 N1 2.239(2) .
P1 O2 1.492(2) .
P1 O1 1.5247(19) .
P1 O3 1.566(2) .
P1 C1 1.811(3) .
O2 Zn1 1.991(2) 4
O4 C3 1.258(3) .
O5 C3 1.252(3) .
O5 Zn1 2.093(2) 6_556
N1 C2 1.469(3) .
N1 C1 1.487(3) .
N1 C4 1.499(3) .
C2 C3 1.510(3) .
C4 C5 1.503(4) .
C5 C7 1.388(4) .
C5 C6 1.393(4) .
C6 C7 1.389(4) 5_565
C7 C6 1.389(4) 5_565
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
O3 H1 O1 0.64(4) 2.00(4) 2.635(3) 174(5) 7
