#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:01:27 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179609 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/73/4507340.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_4507340
loop_
_publ_author_name
'Zhou, Tian-Hua'
'He, Zhang-Zhen'
'Xu, Xiang'
'Qian, Xiang-Ying'
'Mao, Jiang-Gao'
_publ_section_title
;
 Ligand Geometry Directed Polar Cobalt(II) Phosphonate Displaying Weak
 Ferromagnetism
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              838
_journal_paper_doi               10.1021/cg301542n
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C9H10NO5P Zn'
_chemical_formula_sum            'C9 H10 N O5 P Zn'
_chemical_formula_weight         308.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.927(3)
_cell_length_b                   12.485(3)
_cell_length_c                   8.629(2)
_cell_measurement_reflns_used    3113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      3.1276
_cell_volume                     1069.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7906
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    2.454
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6017
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2306
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0206P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                2214
_reflns_number_total             2306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301542n_si_001.cif
_cod_data_source_block           Zn(HL)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pca21
_cod_database_code               4507340
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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 0.92205(2) 0.879627(15) 0.22541(4) 0.01815(7) Uani 1 1 d .
P1 P 1.14319(5) 0.02856(4) 0.07940(7) 0.01560(11) Uani 1 1 d .
O1 O 1.09473(14) -0.07808(12) 0.1425(2) 0.0238(4) Uani 1 1 d .
O2 O 1.09255(17) 0.04499(13) -0.08166(19) 0.0318(4) Uani 1 1 d .
O3 O 1.29458(14) 0.03712(11) 0.0948(2) 0.0242(3) Uani 1 1 d .
O4 O 1.02029(19) 0.71258(12) 0.3907(2) 0.0413(5) Uani 1 1 d .
O5 O 0.86604(17) 0.73155(11) 0.2069(2) 0.0348(4) Uani 1 1 d .
N1 N 0.92898(17) 0.15972(15) 0.1561(2) 0.0195(4) Uani 1 1 d .
H1A H 0.8873 0.0978 0.1324 0.023 Uiso 1 1 calc R
H1B H 0.9295 0.2004 0.0701 0.023 Uiso 1 1 calc R
C1 C 1.07161(19) 0.13519(16) 0.1994(4) 0.0215(7) Uani 1 1 d .
H0A H 1.0750 0.1137 0.3074 0.026 Uiso 1 1 calc R
H0B H 1.1257 0.1994 0.1880 0.026 Uiso 1 1 calc R
C2 C 0.8476(2) 0.21622(16) 0.2780(3) 0.0251(5) Uani 1 1 d .
H2A H 0.8692 0.1860 0.3785 0.030 Uiso 1 1 calc R
H2B H 0.7527 0.2035 0.2586 0.030 Uiso 1 1 calc R
C3 C 0.8724(2) 0.33544(17) 0.2826(3) 0.0216(5) Uani 1 1 d .
C4 C 0.9753(3) 0.37884(17) 0.3730(3) 0.0288(5) Uani 1 1 d .
H4A H 1.0320 0.3340 0.4292 0.035 Uiso 1 1 calc R
C5 C 0.9927(3) 0.48841(17) 0.3789(3) 0.0299(6) Uani 1 1 d .
H5A H 1.0615 0.5169 0.4392 0.036 Uiso 1 1 calc R
C6 C 0.9097(2) 0.55627(17) 0.2967(3) 0.0228(5) Uani 1 1 d .
C7 C 0.8067(2) 0.51356(16) 0.2072(4) 0.0274(6) Uani 1 1 d .
H7A H 0.7499 0.5586 0.1514 0.033 Uiso 1 1 calc R
C8 C 0.7888(2) 0.40414(16) 0.2012(3) 0.0266(6) Uani 1 1 d .
H8A H 0.7193 0.3760 0.1414 0.032 Uiso 1 1 calc R
C9 C 0.9340(2) 0.67547(18) 0.3011(3) 0.0263(5) 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
O2 Zn1 O1 104.74(7) 2_765 1_565
O2 Zn1 O5 121.21(8) 2_765 .
O1 Zn1 O5 119.03(7) 1_565 .
O2 Zn1 O3 100.81(7) 2_765 3_465
O1 Zn1 O3 102.24(6) 1_565 3_465
O5 Zn1 O3 105.63(7) . 3_465
O2 P1 O3 114.00(10) . .
O2 P1 O1 110.38(10) . .
O3 P1 O1 110.22(8) . .
O2 P1 C1 107.23(11) . .
O3 P1 C1 106.55(9) . .
O1 P1 C1 108.19(11) . .
P1 O1 Zn1 130.89(9) . 1_545
P1 O2 Zn1 154.35(11) . 2_764
P1 O3 Zn1 135.98(10) . 3_565
C9 O5 Zn1 108.75(15) . .
C1 N1 C2 115.48(19) . .
C1 N1 H1A 108.4 . .
C2 N1 H1A 108.4 . .
C1 N1 H1B 108.4 . .
C2 N1 H1B 108.4 . .
H1A N1 H1B 107.5 . .
N1 C1 P1 112.03(17) . .
N1 C1 H0A 109.2 . .
P1 C1 H0A 109.2 . .
N1 C1 H0B 109.2 . .
P1 C1 H0B 109.2 . .
H0A C1 H0B 107.9 . .
N1 C2 C3 113.23(18) . .
N1 C2 H2A 108.9 . .
C3 C2 H2A 108.9 . .
N1 C2 H2B 108.9 . .
C3 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
C8 C3 C4 118.8(2) . .
C8 C3 C2 120.0(2) . .
C4 C3 C2 121.1(2) . .
C5 C4 C3 119.8(2) . .
C5 C4 H4A 120.1 . .
C3 C4 H4A 120.1 . .
C6 C5 C4 121.0(2) . .
C6 C5 H5A 119.5 . .
C4 C5 H5A 119.5 . .
C5 C6 C7 119.4(2) . .
C5 C6 C9 119.8(2) . .
C7 C6 C9 120.7(2) . .
C8 C7 C6 119.8(2) . .
C8 C7 H7A 120.1 . .
C6 C7 H7A 120.1 . .
C7 C8 C3 121.2(2) . .
C7 C8 H8A 119.4 . .
C3 C8 H8A 119.4 . .
O4 C9 O5 124.0(2) . .
O4 C9 C6 119.6(2) . .
O5 C9 C6 116.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.9180(17) 2_765
Zn1 O1 1.9311(15) 1_565
Zn1 O5 1.9371(15) .
Zn1 O3 1.9881(16) 3_465
P1 O2 1.4922(17) .
P1 O3 1.5125(15) .
P1 O1 1.5168(16) .
P1 C1 1.830(2) .
O1 Zn1 1.9311(15) 1_545
O2 Zn1 1.9180(17) 2_764
O3 Zn1 1.9881(16) 3_565
O4 C9 1.244(3) .
O5 C9 1.267(3) .
N1 C1 1.496(2) .
N1 C2 1.502(3) .
N1 H1A 0.9000 .
N1 H1B 0.9000 .
C1 H0A 0.9700 .
C1 H0B 0.9700 .
C2 C3 1.509(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C8 1.385(3) .
C3 C4 1.395(3) .
C4 C5 1.380(3) .
C4 H4A 0.9300 .
C5 C6 1.379(3) .
C5 H5A 0.9300 .
C6 C7 1.388(3) .
C6 C9 1.508(3) .
C7 C8 1.379(3) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
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
N1 H1A O3 0.90 1.95 2.846(2) 176.4 3_455
N1 H1B O4 0.90 1.95 2.835(3) 165.6 2_764
