#------------------------------------------------------------------------------
#$Date: 2019-11-28 14:47:14 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243980 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/55/7125515.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_7125515
loop_
_publ_author_name
'Neeraj, S.'
'Forster, P. M.'
'Rao, C. N. R.'
'Cheetham, A. K.'
_publ_section_title
;
 A new route for the synthesis of open-framework metal phosphates using
 organophosphates
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2716
_journal_paper_doi               10.1039/b107898b
_journal_year                    2001
_chemical_formula_sum            'C2 H7 Co N O6 P1.5'
_chemical_formula_weight         246.47
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/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                 94.64(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.444(5)
_cell_length_b                   12.874(5)
_cell_length_c                   8.224(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1418.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Siemen's SMART-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  0.1167
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4153
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    2.744
_exptl_crystal_colour            'Deep Blue'
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thick Needle'
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.4mm
_exptl_crystal_size_mid          0.08mm
_exptl_crystal_size_min          0.06mm
_refine_diff_density_max         0.852
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0770P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                1291
_reflns_number_total             1644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107898b.txt
_cod_data_source_block           211nm_(Compound_IV)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_cell_measurement_temperature' value '293(2)K' was changed
to '293(2)' -- the value should be numeric and without a unit
designator.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1418.8(8)
_cod_original_formula_sum        'C2 H7 Co N O6 P1.50'
_cod_database_code               7125515
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Co1 Co 0.37875(4) 0.87839(4) 0.04032(7) 0.0145(2) Uani 1 1 d .
P1 P 0.35914(7) 0.62882(8) 0.10009(14) 0.0158(3) Uani 1 1 d .
P2 P 0.5000 0.95818(11) -0.2500 0.0133(3) Uani 1 2 d S
O1 O 0.4061(2) 0.9757(2) 0.2189(4) 0.0248(7) Uani 1 1 d .
O2 O 0.2493(2) 0.8967(3) -0.0782(5) 0.0371(10) Uani 1 1 d .
O3 O 0.4871(2) 0.8872(2) -0.1023(4) 0.0170(6) Uani 1 1 d .
O4 O 0.3810(2) 0.7403(2) 0.1490(4) 0.0230(7) Uani 1 1 d .
O5 O 0.4080(2) 0.5550(2) 0.2297(4) 0.0257(7) Uani 1 1 d .
O6 O 0.4124(3) 0.6131(2) -0.0620(5) 0.0392(10) Uani 1 1 d .
H6A H 0.3989 0.5553 -0.0997 0.059 Uiso 1 1 calc R
N1 N 0.2574(3) 0.8604(4) 0.4635(5) 0.0374(11) Uani 1 1 d .
H10A H 0.2644 0.9110 0.3898 0.045 Uiso 1 1 calc R
H10B H 0.2517 0.8904 0.5611 0.045 Uiso 1 1 calc R
C1 C 0.3468(3) 0.7916(3) 0.4727(4) 0.0118(7) Uani 1 1 d .
H1A H 0.4052 0.8316 0.5107 0.014 Uiso 1 1 calc R
H1B H 0.3569 0.7656 0.3646 0.014 Uiso 1 1 calc R
C2 C 0.1645(3) 0.7980(4) 0.4148(6) 0.0300(10) Uani 1 1 d .
H2A H 0.1065 0.8427 0.4159 0.036 Uiso 1 1 calc R
H2B H 0.1678 0.7723 0.3045 0.036 Uiso 1 1 calc R
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 114.14(15) . .
O2 Co1 O3 112.04(15) . .
O1 Co1 O3 108.24(12) . .
O2 Co1 O4 108.37(14) . .
O1 Co1 O4 103.97(13) . .
O3 Co1 O4 109.74(12) . .
O2 P1 O4 114.11(19) 7_565 .
O2 P1 O5 107.86(19) 7_565 .
O4 P1 O5 109.84(18) . .
O2 P1 O6 112.1(2) 7_565 .
O4 P1 O6 104.77(18) . .
O5 P1 O6 108.0(2) . .
O1 P2 O1 112.2(3) 5_675 6_575
O1 P2 O3 108.59(15) 5_675 2_654
O1 P2 O3 110.05(16) 6_575 2_654
O1 P2 O3 110.05(16) 5_675 .
O1 P2 O3 108.59(15) 6_575 .
O3 P2 O3 107.2(2) 2_654 .
P2 O1 Co1 126.13(17) 5_675 .
P1 O2 Co1 149.6(2) 7_565 .
P2 O3 Co1 130.30(16) . .
P1 O4 Co1 137.1(2) . .
P1 O6 H6A 109.5 . .
C1 N1 C2 110.1(4) . .
C1 N1 H10A 109.6 . .
C2 N1 H10A 109.6 . .
C1 N1 H10B 109.6 . .
C2 N1 H10B 109.6 . .
H10A N1 H10B 108.2 . .
N1 C1 C2 111.6(3) . 7_566
N1 C1 H1A 109.3 . .
C2 C1 H1A 109.3 7_566 .
N1 C1 H1B 109.3 . .
C2 C1 H1B 109.3 7_566 .
H1A C1 H1B 108.0 . .
C1 C2 N1 111.7(4) 7_566 .
C1 C2 H2A 109.3 7_566 .
N1 C2 H2A 109.3 . .
C1 C2 H2B 109.3 7_566 .
N1 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 1.940(3) .
Co1 O1 1.942(3) .
Co1 O3 1.946(3) .
Co1 O4 1.989(3) .
P1 O2 1.491(3) 7_565
P1 O4 1.513(3) .
P1 O5 1.535(3) .
P1 O6 1.577(4) .
P2 O1 1.527(3) 5_675
P2 O1 1.527(3) 6_575
P2 O3 1.541(3) 2_654
P2 O3 1.541(3) .
O1 P2 1.527(3) 5_675
O2 P1 1.491(3) 7_565
O6 H6A 0.8200 .
N1 C1 1.490(5) .
N1 C2 1.511(6) .
N1 H10A 0.9000 .
N1 H10B 0.9000 .
C1 C2 1.494(6) 7_566
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C1 1.494(6) 7_566
C2 H2A 0.9700 .
C2 H2B 0.9700 .
