#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:53:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179768 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/64/7006461.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_7006461
loop_
_publ_author_name
'Salami, T. O.'
'Fan, X.'
'Zavalij, P. Y.'
'Oliver, S. R. J.'
_publ_section_title
;
 Hydrothermal synthesis and characterization of a layered cobalt
 phenylphosphonate, Co(PhPO3)(H2O).
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1574
_journal_page_last               1578
_journal_paper_doi               10.1039/b510942f
_journal_year                    2006
_chemical_formula_moiety         'C6 H7 Co O4 P'
_chemical_formula_structural     'Co, (H2 O), (C6 H5 P O3)'
_chemical_formula_sum            'C6 H7 Co O4 P'
_chemical_formula_weight         233.01
_chemical_name_common            'Cobalt phenylphosphonate hydrate'
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.6238(10)
_cell_length_b                   14.391(3)
_cell_length_c                   4.8615(9)
_cell_measurement_reflns_used    1992
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.8
_cell_volume                     393.45(13)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia,1997), ATOMS (Dowty,1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker SmartApex'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
Detector distance 5.171 cm.
Measured 1993 frames.
Frame width = 0.3 deg.
Frame size 512 pixels.
Frame time 10 sec.
Total time 7.47 hrs.
;
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0079258
_diffrn_orient_matrix_UB_12      0.1776487
_diffrn_orient_matrix_UB_13      -0.0013610
_diffrn_orient_matrix_UB_21      0.0425558
_diffrn_orient_matrix_UB_22      0.0019913
_diffrn_orient_matrix_UB_23      0.0679827
_diffrn_orient_matrix_UB_31      0.2010927
_diffrn_orient_matrix_UB_32      -0.0074232
_diffrn_orient_matrix_UB_33      -0.0143331
_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  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3229
_diffrn_reflns_theta_full        26.70
_diffrn_reflns_theta_max         26.70
_diffrn_reflns_theta_min         3.89
_diffrn_source_current           5
_diffrn_source_voltage           20
_diffrn_standards_decay_%        -0.46
_exptl_absorpt_coefficient_mu    2.350
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measure'
_exptl_crystal_description       plate
_exptl_crystal_F_000             234
_exptl_crystal_id                'Scott/Salami Co-P-C-O...'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         890
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.021P)²], P=(max(Fo²,0)+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0778
_reflns_Friedel_coverage         0.749
_reflns_number_gt                783
_reflns_number_total             890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510942f.txt
_cod_data_source_block           0378
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        393.44(12)
_cod_database_code               7006461
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-x, y, z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.51459(5) 0.5152(2) 0.0193(2) Uani 1 2 d S . .
P1 P 0.0000 0.38478(12) -0.0516(3) 0.0174(4) Uani 1 2 d S . .
O1 O 0.0000 0.6239(3) 0.8030(12) 0.0262(12) Uani 1 2 d SD . .
H1 H 0.110(7) 0.627(3) 0.897(10) 0.031 Uiso 1 1 d D . .
O2 O 0.2178(5) 0.4278(2) -0.1980(7) 0.0205(8) Uani 1 1 d . . .
O3 O 0.0000 0.4012(3) 0.2577(9) 0.0211(11) Uani 1 2 d S . .
C1 C 0.0000 0.2624(5) -0.1048(14) 0.0249(17) Uani 1 2 d S . .
C4 C 0.0000 0.0682(7) -0.171(2) 0.065(3) Uani 1 2 d S . .
H4 H 0.0000 0.0041 -0.1945 0.078 Uiso 1 2 calc SR A 1
C2A C 0.0000 0.2254(14) -0.361(4) 0.075(6) Uani 0.527(14) 2 d SP B 1
H2A H 0.0000 0.2639 -0.5151 0.090 Uiso 0.527(14) 2 calc SPR B 1
C3A C 0.0000 0.1274(12) -0.393(4) 0.088(9) Uani 0.527(14) 2 d SP B 1
H3A H 0.0000 0.1024 -0.5695 0.106 Uiso 0.527(14) 2 calc SPR B 1
C5A C 0.0000 0.1058(14) 0.080(5) 0.115(13) Uani 0.527(14) 2 d SP B 1
H5A H 0.0000 0.0672 0.2339 0.138 Uiso 0.527(14) 2 calc SPR B 1
C6A C 0.0000 0.2022(13) 0.117(4) 0.075(6) Uani 0.527(14) 2 d SP B 1
H6A H 0.0000 0.2263 0.2944 0.090 Uiso 0.527(14) 2 calc SPR B 1
C2B C 0.215(2) 0.2150(8) -0.130(2) 0.039(4) Uani 0.473(14) 1 d P B 2
H2B H 0.3597 0.2463 -0.1209 0.047 Uiso 0.473(14) 1 calc PR B 2
C3B C 0.206(3) 0.1199(11) -0.168(4) 0.071(6) Uani 0.473(14) 1 d P B 2
H3B H 0.3490 0.0887 -0.1937 0.086 Uiso 0.473(14) 1 calc PR B 2
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'
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
_geom_angle_publ_flag
O3 Co1 O2 90.74(12) . 3_465 ?
O3 Co1 O2 90.74(12) . 2_565 ?
O2 Co1 O2 100.19(17) 3_465 2_565 ?
O3 Co1 O1 175.8(2) . . ?
O2 Co1 O1 91.92(14) 3_465 . ?
O2 Co1 O1 91.92(14) 2_565 . ?
O3 Co1 O2 86.36(14) . 1_556 ?
O2 Co1 O2 162.94(13) 3_465 1_556 ?
O2 Co1 O2 96.66(7) 2_565 1_556 ?
O1 Co1 O2 90.16(16) . 1_556 ?
O3 Co1 O2 86.36(14) . 4_556 ?
O2 Co1 O2 96.66(7) 3_465 4_556 ?
O2 Co1 O2 162.94(13) 2_565 4_556 ?
O1 Co1 O2 90.16(17) . 4_556 ?
O2 Co1 O2 66.40(15) 1_556 4_556 ?
O3 Co1 P1 85.93(13) . 1_556 ?
O2 Co1 P1 129.84(9) 3_465 1_556 ?
O2 Co1 P1 129.84(9) 2_565 1_556 ?
O1 Co1 P1 89.92(17) . 1_556 ?
O2 Co1 P1 33.20(7) 1_556 1_556 ?
O2 Co1 P1 33.20(7) 4_556 1_556 ?
O3 P1 O2 113.11(17) . 4 ?
O3 P1 O2 113.11(17) . . ?
O2 P1 O2 104.8(3) 4 . ?
O3 P1 C1 107.3(3) . . ?
O2 P1 C1 109.23(18) 4 . ?
O2 P1 C1 109.23(18) . . ?
O3 P1 Co1 129.47(19) . 1_554 ?
O2 P1 Co1 52.40(13) 4 1_554 ?
O2 P1 Co1 52.40(13) . 1_554 ?
C1 P1 Co1 123.2(2) . 1_554 ?
Co1 O1 H1 116(4) . . ?
P1 O2 Co1 122.5(2) . 2_564 ?
P1 O2 Co1 94.40(15) . 1_554 ?
Co1 O2 Co1 120.57(14) 2_564 1_554 ?
P1 O3 Co1 136.5(3) . . ?
C2A C1 C6A 118.1(12) . . ?
C2A C1 C2B 74.2(7) . 4 ?
C6A C1 C2B 76.2(6) . 4 ?
C2A C1 C2B 74.2(7) . . ?
C6A C1 C2B 76.2(6) . . ?
C2B C1 C2B 120.4(13) 4 . ?
C2A C1 P1 121.5(10) . . ?
C6A C1 P1 120.4(9) . . ?
C2B C1 P1 119.8(6) 4 . ?
C2B C1 P1 119.8(6) . . ?
C5A C4 C3A 117.8(13) . . ?
C5A C4 C3B 76.8(10) . . ?
C3A C4 C3B 70.9(9) . . ?
C5A C4 C3B 76.8(10) . 4 ?
C3A C4 C3B 70.9(9) . 4 ?
C3B C4 C3B 114.5(14) . 4 ?
C5A C4 H4 121.1 . . ?
C3A C4 H4 121.1 . . ?
C3B C4 H4 122.5 . . ?
C3B C4 H4 122.5 4 . ?
C1 C2A C3A 119.3(16) . . ?
C1 C2A H2A 120.3 . . ?
C3A C2A H2A 120.3 . . ?
C4 C3A C2A 122.0(18) . . ?
C4 C3A H3A 119.0 . . ?
C2A C3A H3A 119.0 . . ?
C4 C5A C6A 121.2(18) . . ?
C4 C5A H5A 119.4 . . ?
C6A C5A H5A 119.4 . . ?
C1 C6A C5A 121.5(17) . . ?
C1 C6A H6A 119.2 . . ?
C5A C6A H6A 119.2 . . ?
C3B C2B C1 117.6(12) . . ?
C3B C2B H2B 121.2 . . ?
C1 C2B H2B 121.2 . . ?
C4 C3B C2B 124.6(13) . . ?
C4 C3B H3B 117.7 . . ?
C2B C3B H3B 117.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.056(4) . ?
Co1 O2 2.069(3) 3_465 ?
Co1 O2 2.069(3) 2_565 ?
Co1 O1 2.106(5) . ?
Co1 O2 2.237(3) 1_556 ?
Co1 O2 2.237(3) 4_556 ?
Co1 P1 2.8153(19) 1_556 ?
P1 O3 1.522(5) . ?
P1 O2 1.546(3) 4 ?
P1 O2 1.546(3) . ?
P1 C1 1.780(8) . ?
P1 Co1 2.8153(19) 1_554 ?
O1 H1 0.771(19) . ?
O2 Co1 2.069(3) 2_564 ?
O2 Co1 2.237(3) 1_554 ?
C1 C2A 1.357(18) . ?
C1 C6A 1.383(19) . ?
C1 C2B 1.394(12) 4 ?
C1 C2B 1.394(12) . ?
C4 C5A 1.34(3) . ?
C4 C3A 1.38(2) . ?
C4 C3B 1.377(19) . ?
C4 C3B 1.377(19) 4 ?
C4 H4 0.9300 . ?
C2A C3A 1.42(2) . ?
C2A H2A 0.9300 . ?
C3A H3A 0.9300 . ?
C5A C6A 1.40(3) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C2B C3B 1.381(18) . ?
C2B H2B 0.9300 . ?
C3B H3B 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
O1 H1 O3 0.771(19) 2.33(5) 2.8437(11) 125(5) 2_565
O1 H1 O2 0.771(19) 2.33(4) 2.993(6) 144(5) 2_566
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O2 Co1 7.9(3) . . . 2_564 ?
O2 P1 O2 Co1 131.54(15) 4 . . 2_564 ?
C1 P1 O2 Co1 -111.5(3) . . . 2_564 ?
Co1 P1 O2 Co1 130.8(2) 1_554 . . 2_564 ?
O3 P1 O2 Co1 -122.94(19) . . . 1_554 ?
O2 P1 O2 Co1 0.7(3) 4 . . 1_554 ?
C1 P1 O2 Co1 117.6(2) . . . 1_554 ?
O2 P1 O3 Co1 -59.47(17) 4 . . . ?
O2 P1 O3 Co1 59.47(17) . . . . ?
C1 P1 O3 Co1 180.0 . . . . ?
Co1 P1 O3 Co1 0.000(1) 1_554 . . . ?
O2 Co1 O3 P1 50.10(9) 3_465 . . . ?
O2 Co1 O3 P1 -50.10(8) 2_565 . . . ?
O1 Co1 O3 P1 180.000(9) . . . . ?
O2 Co1 O3 P1 -146.73(7) 1_556 . . . ?
O2 Co1 O3 P1 146.73(7) 4_556 . . . ?
P1 Co1 O3 P1 180.000(1) 1_556 . . . ?
O3 P1 C1 C2A 180.000(1) . . . . ?
O2 P1 C1 C2A 57.04(16) 4 . . . ?
O2 P1 C1 C2A -57.04(16) . . . . ?
Co1 P1 C1 C2A 0.000(2) 1_554 . . . ?
O3 P1 C1 C6A 0.000(2) . . . . ?
O2 P1 C1 C6A -122.96(16) 4 . . . ?
O2 P1 C1 C6A 122.96(16) . . . . ?
Co1 P1 C1 C6A 180.000(2) 1_554 . . . ?
O3 P1 C1 C2B 91.0(7) . . . 4 ?
O2 P1 C1 C2B -32.0(8) 4 . . 4 ?
O2 P1 C1 C2B -146.1(7) . . . 4 ?
Co1 P1 C1 C2B -89.0(7) 1_554 . . 4 ?
O3 P1 C1 C2B -91.0(7) . . . . ?
O2 P1 C1 C2B 146.1(7) 4 . . . ?
O2 P1 C1 C2B 32.0(8) . . . . ?
Co1 P1 C1 C2B 89.0(7) 1_554 . . . ?
C6A C1 C2A C3A 0.000(2) . . . . ?
C2B C1 C2A C3A -64.4(6) 4 . . . ?
C2B C1 C2A C3A 64.4(6) . . . . ?
P1 C1 C2A C3A 180.000(1) . . . . ?
C5A C4 C3A C2A 0.000(2) . . . . ?
C3B C4 C3A C2A -62.9(8) . . . . ?
C3B C4 C3A C2A 62.9(8) 4 . . . ?
C1 C2A C3A C4 0.000(2) . . . . ?
C3A C4 C5A C6A 0.000(2) . . . . ?
C3B C4 C5A C6A 59.8(8) . . . . ?
C3B C4 C5A C6A -59.8(8) 4 . . . ?
C2A C1 C6A C5A 0.000(4) . . . . ?
C2B C1 C6A C5A 63.3(6) 4 . . . ?
C2B C1 C6A C5A -63.3(6) . . . . ?
P1 C1 C6A C5A 180.000(2) . . . . ?
C4 C5A C6A C1 0.000(3) . . . . ?
C2A C1 C2B C3B -63.0(14) . . . . ?
C6A C1 C2B C3B 61.9(14) . . . . ?
C2B C1 C2B C3B -3(2) 4 . . . ?
P1 C1 C2B C3B 179.4(10) . . . . ?
C5A C4 C3B C2B -60.5(19) . . . . ?
C3A C4 C3B C2B 65.6(18) . . . . ?
C3B C4 C3B C2B 8(3) 4 . . . ?
C1 C2B C3B C4 -3(2) . . . . ?
