#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:46:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179423 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/20/4332052.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4332052
loop_
_publ_author_name
'Gong, Yun'
'Tang, Wang'
'Hou, Wenbin'
'Zha, Zhongyong'
'Hu, Changwen'
_publ_section_title
;
 Transformation from a Low-Dimensional Framework to a High-Dimensional
 Architecture Based on Different Metal Ions:  Syntheses,
 Structures, and Photoluminescences
;
_journal_issue                   13
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4987
_journal_page_last               4995
_journal_paper_doi               10.1021/ic052095h
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C3 H9 N O8 P2 Zn'
_chemical_formula_weight         314.42
_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                 104.530(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2565(13)
_cell_length_b                   10.2110(14)
_cell_length_c                   10.1356(14)
_cell_measurement_temperature    298(2)
_cell_volume                     927.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       CCD
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5895
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.019
_exptl_absorpt_correction_T_max  0.470
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(blessing, 1995, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0274
_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)+(0.0392P)²+0.5590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                1991
_reflns_number_total             2246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052095hsup5.cif
_cod_data_source_block           050825a
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4332052
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 0.11464(3) 0.16457(2) 0.61994(2) 0.01813(10) Uani 1 1 d .
N1 N 0.2423(2) -0.17741(19) 0.0598(2) 0.0243(4) Uani 1 1 d .
H1A H 0.3270 -0.2192 0.0974 0.036 Uiso 1 1 calc R
H1B H 0.2356 -0.1646 -0.0284 0.036 Uiso 1 1 calc R
H1C H 0.1653 -0.2253 0.0693 0.036 Uiso 1 1 calc R
O1 O 0.31431(18) 0.25574(15) 0.20170(16) 0.0213(3) Uani 1 1 d .
O2 O 0.3371(2) 0.29920(18) 0.4442(2) 0.0280(4) Uani 1 1 d .
O3 O 0.51658(19) 0.13885(17) 0.37660(18) 0.0261(4) Uani 1 1 d .
O4 O 0.00365(18) 0.18535(15) 0.17781(15) 0.0192(3) Uani 1 1 d .
O5 O 0.01091(18) 0.18293(16) 0.42846(16) 0.0209(3) Uani 1 1 d .
O6 O -0.06005(18) -0.01944(15) 0.28215(16) 0.0222(3) Uani 1 1 d .
O7 O 0.2589(2) 0.02779(17) 0.50030(16) 0.0202(3) Uani 1 1 d .
O8 O 0.6346(4) 0.0898(3) 0.1518(3) 0.0806(10) Uani 1 1 d .
P1 P 0.36026(6) 0.19116(5) 0.34112(6) 0.01608(13) Uani 1 1 d .
P2 P 0.03242(6) 0.10447(5) 0.30699(5) 0.01399(13) Uani 1 1 d .
C1 C 0.2322(2) 0.0563(2) 0.3558(2) 0.0158(4) Uani 1 1 d .
C2 C 0.2628(3) -0.0674(2) 0.2801(2) 0.0205(4) Uani 1 1 d .
H2A H 0.3647 -0.0953 0.3192 0.025 Uiso 1 1 calc R
H2B H 0.1974 -0.1368 0.2953 0.025 Uiso 1 1 calc R
C3 C 0.2409(3) -0.0496(2) 0.1280(2) 0.0298(6) Uani 1 1 d .
H3A H 0.1465 -0.0060 0.0903 0.036 Uiso 1 1 calc R
H3B H 0.3199 0.0053 0.1113 0.036 Uiso 1 1 calc R
H7 H 0.323(3) -0.009(3) 0.525(3) 0.013(7) Uiso 1 1 d .
H2 H 0.361(4) 0.279(4) 0.512(4) 0.046(11) 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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 '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'
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 O5 117.49(7) 3_556 .
O6 Zn1 O1 115.83(7) 3_556 4_566
O5 Zn1 O1 123.20(7) . 4_566
O6 Zn1 O4 102.55(7) 3_556 4_566
O5 Zn1 O4 93.27(6) . 4_566
O1 Zn1 O4 93.19(7) 4_566 4_566
O6 Zn1 O7 93.58(6) 3_556 .
O5 Zn1 O7 75.85(6) . .
O1 Zn1 O7 82.84(6) 4_566 .
O4 Zn1 O7 163.47(6) 4_566 .
P1 O1 Zn1 125.16(10) . 4_565
P2 O4 Zn1 132.49(10) . 4_565
P2 O5 Zn1 128.56(10) . .
P2 O6 Zn1 140.41(10) . 3_556
C1 O7 Zn1 114.11(12) . .
O3 P1 O1 113.93(10) . .
O3 P1 O2 112.04(11) . .
O1 P1 O2 105.10(10) . .
O3 P1 C1 108.38(10) . .
O1 P1 C1 111.27(9) . .
O2 P1 C1 105.83(10) . .
O6 P2 O4 110.05(9) . .
O6 P2 O5 113.02(9) . .
O4 P2 O5 112.44(9) . .
O6 P2 C1 107.87(9) . .
O4 P2 C1 108.81(9) . .
O5 P2 C1 104.32(9) . .
O7 C1 C2 109.41(17) . .
O7 C1 P1 106.28(14) . .
C2 C1 P1 111.63(15) . .
O7 C1 P2 103.19(14) . .
C2 C1 P2 112.34(15) . .
P1 C1 P2 113.41(11) . .
C3 C2 C1 114.51(18) . .
N1 C3 C2 110.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 1.9204(16) 3_556
Zn1 O5 1.9465(16) .
Zn1 O1 1.9991(16) 4_566
Zn1 O4 2.0126(16) 4_566
Zn1 O7 2.4528(17) .
N1 C3 1.478(3) .
O1 P1 1.5202(16) .
O1 Zn1 1.9991(16) 4_565
O2 P1 1.5702(18) .
O3 P1 1.4991(18) .
O4 P2 1.5140(15) .
O4 Zn1 2.0126(16) 4_565
O5 P2 1.5233(16) .
O6 P2 1.5128(16) .
O6 Zn1 1.9204(16) 3_556
O7 C1 1.452(2) .
P1 C1 1.848(2) .
P2 C1 1.857(2) .
C1 C2 1.541(3) .
C2 C3 1.514(3) .
