#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/02/2300246.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2300246
loop_
_publ_author_name
'Kimura, Tsunehisa'
'Chang, Chengkang'
'Kimura, Fumiko'
'Maeyama, Masataka'
_publ_section_title
;
 The pseudo-single-crystal method: a third approach to crystal
 structure determination
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              535
_journal_page_last               537
_journal_paper_doi               10.1107/S0021889809013430
_journal_volume                  42
_journal_year                    2009
_chemical_formula_moiety         'Co Li O4 P '
_chemical_formula_sum            'Co Li O4 P'
_chemical_formula_weight         160.85
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.202(6)
_cell_length_b                   5.918(3)
_cell_length_c                   4.709(2)
_cell_measurement_reflns_used    1278
_cell_measurement_temperature    243.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     284.3(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.133
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4825
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    6.407
_exptl_absorpt_correction_T_max  0.146
_exptl_absorpt_correction_T_min  0.030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    3.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             308.00
_exptl_crystal_size_max          3.00
_exptl_crystal_size_mid          3.00
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.44
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_number_parameters     41
_refine_ls_number_reflns         345
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0479P)²+4.9483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1680
_reflns_number_gt                278
_reflns_number_total             345
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            db5060.cif
_cod_data_source_block           toritsu_3T_2nd
_cod_original_formula_sum        'Co Li O4 P '
_cod_database_code               2300246
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 +X,1/2-Y,+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,1/2-Z
7 -X,1/2+Y,-Z
8 1/2+X,+Y,1/2-Z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co(1) 0.72170(16) 0.2500 0.5213(4) 0.0334(6) Uani d S 1.00 . .
P P(1) 0.5940(3) 0.7500 0.5816(8) 0.0334(8) Uani d S 1.00 . .
O O(1) 0.6655(5) 0.5435(10) 0.7200(13) 0.0364(14) Uani d . 1.00 . .
O O(2) 0.4522(8) 0.7500 0.704(2) 0.0356(19) Uani d S 1.00 . .
O O(3) 0.5982(8) 0.7500 0.257(2) 0.0336(19) Uani d S 1.00 . .
Li Li(1) 0.5000 0.5000 1.0000 0.032(4) Uani d S 1.00 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Co Co 0.349 0.972
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Co1 O1 . 3 115.4(4) ?
O1 Co1 O2 . 5_666 89.6(2) ?
O1 Co1 O2 3 5_666 89.6(2) ?
O1 Co1 O3 . 2_645 90.2(2) ?
O1 Co1 O3 3 2_645 90.2(2) ?
O2 Co1 O3 5_666 2_645 179.7(4) ?
O1 Co1 O1 . 2_644 155.5(3) ?
O1 Co1 O1 3 2_644 88.29(15) ?
O2 Co1 O1 5_666 2_644 96.8(3) ?
O3 Co1 O1 2_645 2_644 83.5(3) ?
O1 Co1 O1 . 4_664 88.28(15) ?
O1 Co1 O1 3 4_664 155.5(3) ?
O2 Co1 O1 5_666 4_664 96.8(3) ?
O3 Co1 O1 2_645 4_664 83.5(3) ?
O1 Co1 O1 2_644 4_664 67.6(3) ?
O1 Co1 P1 . 2_644 121.66(19) ?
O1 Co1 P1 3 2_644 121.66(19) ?
O2 Co1 P1 5_666 2_644 101.4(3) ?
O3 Co1 P1 2_645 2_644 78.9(3) ?
O1 Co1 P1 2_644 2_644 33.92(16) ?
O1 Co1 P1 4_664 2_644 33.92(16) ?
O1 Co1 Li1 . 4_664 82.60(18) ?
O1 Co1 Li1 3 4_664 130.71(18) ?
O2 Co1 Li1 5_666 4_664 138.15(19) ?
O3 Co1 Li1 2_645 4_664 42.08(18) ?
O1 Co1 Li1 2_644 4_664 76.85(16) ?
O1 Co1 Li1 4_664 4_664 42.16(17) ?
P1 Co1 Li1 2_644 4_664 51.76(7) ?
O1 Co1 Li1 . 2_644 130.71(18) ?
O1 Co1 Li1 3 2_644 82.61(18) ?
O2 Co1 Li1 5_666 2_644 138.15(19) ?
O3 Co1 Li1 2_645 2_644 42.08(18) ?
O1 Co1 Li1 2_644 2_644 42.16(17) ?
O1 Co1 Li1 4_664 2_644 76.85(16) ?
P1 Co1 Li1 2_644 2_644 51.76(7) ?
Li1 Co1 Li1 4_664 2_644 55.02(4) ?
O3 P1 O2 . . 113.3(5) ?
O3 P1 O1 . . 113.8(3) ?
O2 P1 O1 . . 106.2(4) ?
O3 P1 O1 . 3_565 113.8(3) ?
O2 P1 O1 . 3_565 106.2(4) ?
O1 P1 O1 . 3_565 102.7(5) ?
O3 P1 Li1 . 3_565 139.0(2) ?
O2 P1 Li1 . 3_565 52.2(3) ?
O1 P1 Li1 . 3_565 107.2(3) ?
O1 P1 Li1 3_565 3_565 54.7(3) ?
O3 P1 Li1 . . 139.0(2) ?
O2 P1 Li1 . . 52.2(3) ?
O1 P1 Li1 . . 54.7(3) ?
O1 P1 Li1 3_565 . 107.2(3) ?
Li1 P1 Li1 3_565 . 68.06(9) ?
O3 P1 Co1 . 2_655 136.2(4) ?
O2 P1 Co1 . 2_655 110.6(4) ?
O1 P1 Co1 . 2_655 51.6(2) ?
O1 P1 Co1 3_565 2_655 51.6(2) ?
Li1 P1 Co1 3_565 2_655 72.08(10) ?
Li1 P1 Co1 . 2_655 72.08(10) ?
P1 O1 Co1 . . 126.9(4) ?
P1 O1 Li1 . . 89.0(3) ?
Co1 O1 Li1 . . 113.3(3) ?
P1 O1 Co1 . 2_655 94.5(3) ?
Co1 O1 Co1 . 2_655 128.2(3) ?
Li1 O1 Co1 . 2_655 94.7(3) ?
P1 O2 Co1 . 5_666 127.5(6) ?
P1 O2 Li1 . 3_565 91.7(3) ?
Co1 O2 Li1 5_666 3_565 122.8(3) ?
P1 O2 Li1 . . 91.7(3) ?
Co1 O2 Li1 5_666 . 122.8(3) ?
Li1 O2 Li1 3_565 . 90.1(4) ?
P1 O3 Co1 . 2_654 122.8(5) ?
P1 O3 Li1 . 1_554 123.2(3) ?
Co1 O3 Li1 2_654 1_554 96.1(3) ?
P1 O3 Li1 . 3_564 123.2(3) ?
Co1 O3 Li1 2_654 3_564 96.1(3) ?
Li1 O3 Li1 1_554 3_564 86.5(3) ?
O2 Li1 O2 5_667 . 179.9990(10) ?
O2 Li1 O1 5_667 5_667 72.0(3) ?
O2 Li1 O1 . 5_667 108.0(3) ?
O2 Li1 O1 5_667 . 108.0(3) ?
O2 Li1 O1 . . 72.0(3) ?
O1 Li1 O1 5_667 . 179.9990(10) ?
O2 Li1 O3 5_667 1_556 90.1(2) ?
O2 Li1 O3 . 1_556 89.9(2) ?
O1 Li1 O3 5_667 1_556 95.8(3) ?
O1 Li1 O3 . 1_556 84.2(3) ?
O2 Li1 O3 5_667 5_666 89.9(2) ?
O2 Li1 O3 . 5_666 90.1(2) ?
O1 Li1 O3 5_667 5_666 84.2(3) ?
O1 Li1 O3 . 5_666 95.8(3) ?
O3 Li1 O3 1_556 5_666 179.9990(10) ?
O2 Li1 P1 5_667 . 143.9(2) ?
O2 Li1 P1 . . 36.1(2) ?
O1 Li1 P1 5_667 . 143.71(17) ?
O1 Li1 P1 . . 36.29(17) ?
O3 Li1 P1 1_556 . 82.3(2) ?
O3 Li1 P1 5_666 . 97.7(2) ?
O2 Li1 P1 5_667 5_667 36.1(2) ?
O2 Li1 P1 . 5_667 143.9(2) ?
O1 Li1 P1 5_667 5_667 36.29(17) ?
O1 Li1 P1 . 5_667 143.71(17) ?
O3 Li1 P1 1_556 5_667 97.7(2) ?
O3 Li1 P1 5_666 5_667 82.3(2) ?
P1 Li1 P1 . 5_667 180.0 ?
O2 Li1 Li1 5_667 3_565 135.03(19) ?
O2 Li1 Li1 . 3_565 44.97(19) ?
O1 Li1 Li1 5_667 3_565 96.85(16) ?
O1 Li1 Li1 . 3_565 83.15(16) ?
O3 Li1 Li1 1_556 3_565 46.74(17) ?
O3 Li1 Li1 5_666 3_565 133.26(17) ?
P1 Li1 Li1 . 3_565 55.97(5) ?
P1 Li1 Li1 5_667 3_565 124.03(5) ?
O2 Li1 Li1 5_667 3 44.97(19) ?
O2 Li1 Li1 . 3 135.03(19) ?
O1 Li1 Li1 5_667 3 83.15(16) ?
O1 Li1 Li1 . 3 96.85(16) ?
O3 Li1 Li1 1_556 3 133.26(17) ?
O3 Li1 Li1 5_666 3 46.74(17) ?
P1 Li1 Li1 . 3 124.03(5) ?
P1 Li1 Li1 5_667 3 55.97(5) ?
Li1 Li1 Li1 3_565 3 180.0 ?
O2 Li1 Co1 5_667 2_655 95.7(2) ?
O2 Li1 Co1 . 2_655 84.3(2) ?
O1 Li1 Co1 5_667 2_655 136.85(17) ?
O1 Li1 Co1 . 2_655 43.15(17) ?
O3 Li1 Co1 1_556 2_655 41.8(2) ?
O3 Li1 Co1 5_666 2_655 138.2(2) ?
P1 Li1 Co1 . 2_655 56.16(8) ?
P1 Li1 Co1 5_667 2_655 123.84(8) ?
Li1 Li1 Co1 3_565 2_655 62.49(2) ?
Li1 Li1 Co1 3 2_655 117.51(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 . 2.055(6) ?
Co1 O1 3 2.055(6) ?
Co1 O2 5_666 2.066(9) ?
Co1 O3 2_645 2.147(9) ?
Co1 O1 2_644 2.198(6) ?
Co1 O1 4_664 2.198(6) ?
Co1 P1 2_644 2.796(4) ?
Co1 Li1 4_664 3.203(2) ?
Co1 Li1 2_644 3.203(2) ?
P1 O3 . 1.528(10) ?
P1 O2 . 1.557(9) ?
P1 O1 . 1.565(6) ?
P1 O1 3_565 1.565(6) ?
P1 Li1 3_565 2.644(3) ?
P1 Li1 . 2.644(3) ?
P1 Co1 2_655 2.796(4) ?
O1 Li1 . 2.157(6) ?
O1 Co1 2_655 2.198(6) ?
O2 Co1 5_666 2.066(9) ?
O2 Li1 3_565 2.091(7) ?
O2 Li1 . 2.091(7) ?
O3 Co1 2_654 2.147(9) ?
O3 Li1 1_554 2.159(7) ?
O3 Li1 3_564 2.159(7) ?
Li1 O2 5_667 2.091(7) ?
Li1 O1 5_667 2.157(6) ?
Li1 O3 1_556 2.159(7) ?
Li1 O3 5_666 2.159(7) ?
Li1 P1 5_667 2.644(3) ?
Li1 Li1 3_565 2.9592(15) ?
Li1 Li1 3 2.9592(15) ?
Li1 Co1 2_655 3.203(2) ?
