#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:01:27 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179609 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/73/4507339.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_4507339
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         C9H10NO5PCo
_chemical_formula_sum            'C9 H10 Co N O5 P'
_chemical_formula_weight         302.08
_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                   9.934(7)
_cell_length_b                   12.513(8)
_cell_length_c                   8.645(6)
_cell_measurement_reflns_used    3186
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.2559
_cell_volume                     1074.6(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Saturn70 (4x4 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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8042
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    1.754
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2916
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.482(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2403
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0334
_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)+(0.0459P)²+0.2760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                2284
_reflns_number_total             2403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301542n_si_001.cif
_cod_data_source_block           Co(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.

'_refine_ls_hydrogen_treatment' value 'Constr' changed
to 'constr' 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               4507339
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
Co1 Co 0.92345(4) 0.12183(3) 0.18420(6) 0.01877(12) Uani 1 1 d .
P1 P 1.14620(7) 0.97244(5) 0.33158(10) 0.01655(17) Uani 1 1 d .
O1 O 1.0975(2) 1.07882(18) 0.2686(3) 0.0248(5) Uani 1 1 d .
O2 O 1.0948(3) 0.95468(19) 0.4925(3) 0.0326(6) Uani 1 1 d .
O3 O 1.2976(2) 0.96390(16) 0.3179(3) 0.0251(5) Uani 1 1 d .
O5 O 0.8611(3) 0.26919(18) 0.2113(3) 0.0347(6) Uani 1 1 d .
O4 O 1.0176(3) 0.28406(18) 0.0305(4) 0.0404(7) Uani 1 1 d .
N1 N 0.9325(2) 0.84101(17) 0.2557(3) 0.0204(6) Uani 1 1 d .
H1C H 0.8908 0.9027 0.2797 0.025 Uiso 1 1 calc R
H1D H 0.9337 0.8003 0.3415 0.025 Uiso 1 1 calc R
C1 C 1.0749(2) 0.86568(17) 0.2109(3) 0.0240(9) Uani 1 1 d R
H1A H 1.0776 0.8874 0.1033 0.029 Uiso 1 1 calc R
H1B H 1.1293 0.8017 0.2217 0.029 Uiso 1 1 calc R
C2 C 0.8513(3) 0.7845(2) 0.1338(4) 0.0246(7) Uani 1 1 d .
H2A H 0.8734 0.8146 0.0335 0.029 Uiso 1 1 calc R
H2B H 0.7565 0.7978 0.1527 0.029 Uiso 1 1 calc R
C3 C 0.8746(3) 0.6652(2) 0.1288(4) 0.0214(7) Uani 1 1 d .
C4 C 0.9772(4) 0.6204(2) 0.0401(5) 0.0288(8) Uani 1 1 d .
H4A H 1.0350 0.6641 -0.0161 0.035 Uiso 1 1 calc R
C5 C 0.9929(4) 0.5101(3) 0.0360(4) 0.0291(8) Uani 1 1 d .
H5A H 1.0613 0.4805 -0.0237 0.035 Uiso 1 1 calc R
C6 C 0.9090(3) 0.4440(2) 0.1188(4) 0.0219(7) Uani 1 1 d .
C7 C 0.8066(3) 0.4878(2) 0.2072(5) 0.0266(8) Uani 1 1 d .
H7A H 0.7491 0.4435 0.2629 0.032 Uiso 1 1 calc R
C8 C 0.7900(3) 0.5978(2) 0.2122(4) 0.0262(8) Uani 1 1 d .
H8A H 0.7214 0.6269 0.2722 0.031 Uiso 1 1 calc R
C9 C 0.9312(3) 0.3246(3) 0.1169(5) 0.0269(8) 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'
Co Co 0.3494 0.9721 '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 Co1 O1 105.58(11) 2_764 1_545
O2 Co1 O5 122.82(12) 2_764 .
O1 Co1 O5 119.64(11) 1_545 .
O2 Co1 O3 99.83(12) 2_764 3_465
O1 Co1 O3 100.89(10) 1_545 3_465
O5 Co1 O3 103.69(10) . 3_465
O2 P1 O3 113.65(15) . .
O2 P1 O1 110.77(14) . .
O3 P1 O1 110.53(13) . .
O2 P1 C1 106.74(13) . .
O3 P1 C1 106.70(12) . .
O1 P1 C1 108.16(13) . .
P1 O1 Co1 131.15(13) . 1_565
P1 O2 Co1 155.00(17) . 2_765
P1 O3 Co1 134.49(15) . 3_565
C9 O5 Co1 105.2(2) . .
C1 N1 C2 114.99(17) . .
C1 N1 H1C 108.5 . .
C2 N1 H1C 108.5 . .
C1 N1 H1D 108.5 . .
C2 N1 H1D 108.5 . .
H1C N1 H1D 107.5 . .
N1 C1 P1 111.53(8) . .
N1 C1 H1A 109.3 . .
P1 C1 H1A 109.3 . .
N1 C1 H1B 109.3 . .
P1 C1 H1B 109.3 . .
H1A C1 H1B 108.0 . .
N1 C2 C3 113.7(2) . .
N1 C2 H2A 108.8 . .
C3 C2 H2A 108.8 . .
N1 C2 H2B 108.8 . .
C3 C2 H2B 108.8 . .
H2A C2 H2B 107.7 . .
C8 C3 C4 118.9(3) . .
C8 C3 C2 119.4(3) . .
C4 C3 C2 121.7(3) . .
C5 C4 C3 119.7(3) . .
C5 C4 H4A 120.1 . .
C3 C4 H4A 120.1 . .
C6 C5 C4 121.0(3) . .
C6 C5 H5A 119.5 . .
C4 C5 H5A 119.5 . .
C5 C6 C7 119.7(3) . .
C5 C6 C9 120.0(3) . .
C7 C6 C9 120.3(3) . .
C6 C7 C8 119.8(3) . .
C6 C7 H7A 120.1 . .
C8 C7 H7A 120.1 . .
C7 C8 C3 120.8(3) . .
C7 C8 H8A 119.6 . .
C3 C8 H8A 119.6 . .
O4 C9 O5 122.5(3) . .
O4 C9 C6 120.7(3) . .
O5 C9 C6 116.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 1.922(3) 2_764
Co1 O1 1.953(2) 1_545
Co1 O5 1.959(3) .
Co1 O3 2.012(2) 3_465
P1 O2 1.498(3) .
P1 O3 1.512(2) .
P1 O1 1.517(2) .
P1 C1 1.837(2) .
O1 Co1 1.953(2) 1_565
O2 Co1 1.922(3) 2_765
O3 Co1 2.012(2) 3_565
O5 C9 1.278(5) .
O4 C9 1.246(4) .
N1 C1 1.4988 .
N1 C2 1.504(4) .
N1 H1C 0.9000 .
N1 H1D 0.9000 .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.512(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C8 1.393(5) .
C3 C4 1.393(5) .
C4 C5 1.390(4) .
C4 H4A 0.9300 .
C5 C6 1.376(5) .
C5 H5A 0.9300 .
C6 C7 1.385(5) .
C6 C9 1.510(5) .
C7 C8 1.387(4) .
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 H1C O3 0.90 1.94 2.837(3) 176.4 3_475
N1 H1D O4 0.90 2.00 2.887(4) 166.6 2_765
