#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:24:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179894 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/90/7019088.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_7019088
loop_
_publ_author_name
'Demoro, Bruno'
'Caruso, Francesco'
'Rossi, Miriam'
'Benítez, Diego'
'González, Mercedes'
'Cerecetto, Hugo'
'Galizzi, Melina'
'Malayil, Leena'
'Docampo, Roberto'
'Faccio, Ricardo'
'Mombrú, Alvaro W'
'Gambino, Dinorah'
'Otero, Lucía'
_publ_section_title
;
 Bisphosphonate metal complexes as selective inhibitors of Trypanosoma
 cruzi farnesyl diphosphate synthase.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6468
_journal_page_last               6476
_journal_paper_doi               10.1039/c2dt12179d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C6 H24 Co N2 O16 P4'
_chemical_formula_weight         563.08
_chemical_name_common
;(bis((3-amino-1-hydroxypropane-1,1-
diyl)bis(phosphonato))diaquacobalt(ii))
;
_chemical_name_systematic
;
{bis[(3-amino-1-hydroxypropane-1,1-diyl)bis(phosphonato)]diaquacobalt(II)}
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.407(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.350(6)
_cell_length_b                   10.851(9)
_cell_length_c                   10.908(9)
_cell_measurement_reflns_used    1674
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      22.32
_cell_measurement_theta_min      2.65
_cell_volume                     867.4(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6487
_diffrn_reflns_theta_full        22.21
_diffrn_reflns_theta_max         22.21
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_T_max  0.9442
_exptl_absorpt_correction_T_min  0.7503
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0399
_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)+(0.0451P)²+2.8565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                887
_reflns_number_total             1097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12179d.txt
_cod_data_source_block           copam
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        867.3(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7019088
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.0000 0.5000 0.5000 0.0140(4) Uani 1 2 d S
P1 P 0.1556(2) 0.58134(14) 0.78276(14) 0.0111(4) Uiso 1 1 d .
P2 P 0.3172(2) 0.70191(14) 0.55852(14) 0.0101(4) Uani 1 1 d .
C1 C 0.3627(8) 0.6358(5) 0.7130(5) 0.0116(14) Uiso 1 1 d .
C3 C 0.6207(8) 0.5041(6) 0.8194(5) 0.0158(14) Uiso 1 1 d .
H32 H 0.7040 0.5731 0.8319 0.019 Uiso 1 1 calc R
H31 H 0.5494 0.4980 0.8904 0.019 Uiso 1 1 calc R
C2 C 0.4943(8) 0.5246(6) 0.7032(5) 0.0155(14) Uiso 1 1 d .
H21 H 0.4226 0.4506 0.6863 0.019 Uiso 1 1 calc R
H22 H 0.5680 0.5380 0.6344 0.019 Uiso 1 1 calc R
N1 N 0.7252(7) 0.3883(5) 0.8052(5) 0.0182(12) Uiso 1 1 d .
H1A H 0.6484 0.3249 0.7978 0.027 Uiso 1 1 calc R
H1B H 0.8030 0.3774 0.8709 0.027 Uiso 1 1 calc R
H1C H 0.7868 0.3934 0.7382 0.027 Uiso 1 1 calc R
O2 O 0.0332(5) 0.6976(4) 0.7995(3) 0.0144(10) Uani 1 1 d .
H2 H 0.0915 0.7492 0.8410 0.022 Uiso 1 1 calc R
O1 O 0.0608(5) 0.4894(4) 0.6936(4) 0.0153(10) Uani 1 1 d .
O8 O 0.4547(5) 0.7273(4) 0.7931(4) 0.0156(10) Uani 1 1 d .
H8 H 0.4089 0.7951 0.7788 0.023 Uiso 1 1 calc R
O3 O 0.2118(5) 0.5297(3) 0.9093(3) 0.0127(10) Uani 1 1 d .
O5 O 0.1877(5) 0.8125(4) 0.5728(3) 0.0145(10) Uani 1 1 d .
H5 H 0.2388 0.8641 0.6183 0.022 Uiso 1 1 calc R
O6 O 0.5007(5) 0.7455(4) 0.5197(3) 0.0142(10) Uani 1 1 d .
O4 O 0.2263(5) 0.6058(4) 0.4752(4) 0.0136(10) Uani 1 1 d .
O7 O 0.1437(7) 0.3317(4) 0.4774(4) 0.0177(11) Uiso 1 1 d .
H71 H 0.268(11) 0.329(7) 0.485(6) 0.05(2) Uiso 1 1 d .
H72 H 0.100(11) 0.282(8) 0.525(8) 0.07(3) Uiso 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
O4 Co1 O4 180.0 . 3_566
O4 Co1 O1 92.90(15) . .
O4 Co1 O1 87.10(15) 3_566 .
O4 Co1 O1 87.10(15) . 3_566
O4 Co1 O1 92.90(15) 3_566 3_566
O1 Co1 O1 180.000(1) . 3_566
O4 Co1 O7 87.12(19) . 3_566
O4 Co1 O7 92.88(19) 3_566 3_566
O1 Co1 O7 89.99(16) . 3_566
O1 Co1 O7 90.01(16) 3_566 3_566
O4 Co1 O7 92.88(19) . .
O4 Co1 O7 87.12(19) 3_566 .
O1 Co1 O7 90.01(16) . .
O1 Co1 O7 89.99(16) 3_566 .
O7 Co1 O7 180.000(1) 3_566 .
O3 P1 O1 114.7(2) . .
O3 P1 O2 108.0(2) . .
O1 P1 O2 111.3(2) . .
O3 P1 C1 108.5(2) . .
O1 P1 C1 107.3(2) . .
O2 P1 C1 106.8(2) . .
O4 P2 O6 114.2(2) . .
O4 P2 O5 110.5(2) . .
O6 P2 O5 110.6(2) . .
O4 P2 C1 108.9(3) . .
O6 P2 C1 105.9(2) . .
O5 P2 C1 106.3(2) . .
O8 C1 C2 107.9(5) . .
O8 C1 P2 109.1(4) . .
C2 C1 P2 108.1(4) . .
O8 C1 P1 109.3(4) . .
C2 C1 P1 108.4(4) . .
P2 C1 P1 113.8(3) . .
N1 C3 C2 108.8(5) . .
N1 C3 H32 109.9 . .
C2 C3 H32 109.9 . .
N1 C3 H31 109.9 . .
C2 C3 H31 109.9 . .
H32 C3 H31 108.3 . .
C3 C2 C1 113.4(5) . .
C3 C2 H21 108.9 . .
C1 C2 H21 108.9 . .
C3 C2 H22 108.9 . .
C1 C2 H22 108.9 . .
H21 C2 H22 107.7 . .
C3 N1 H1A 109.5 . .
C3 N1 H1B 109.5 . .
H1A N1 H1B 109.5 . .
C3 N1 H1C 109.5 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
P1 O2 H2 109.5 . .
P1 O1 Co1 130.4(2) . .
C1 O8 H8 109.5 . .
P2 O5 H5 109.5 . .
P2 O4 Co1 129.3(2) . .
Co1 O7 H71 121(5) . .
Co1 O7 H72 105(6) . .
H71 O7 H72 111(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.056(4) .
Co1 O4 2.056(4) 3_566
Co1 O1 2.128(4) .
Co1 O1 2.128(4) 3_566
Co1 O7 2.133(5) 3_566
Co1 O7 2.133(5) .
P1 O3 1.517(4) .
P1 O1 1.524(4) .
P1 O2 1.568(4) .
P1 C1 1.850(6) .
P2 O4 1.506(4) .
P2 O6 1.519(4) .
P2 O5 1.547(4) .
P2 C1 1.838(6) .
C1 O8 1.455(7) .
C1 C2 1.555(8) .
C3 N1 1.487(8) .
C3 C2 1.529(8) .
C3 H32 0.9700 .
C3 H31 0.9700 .
C2 H21 0.9700 .
C2 H22 0.9700 .
N1 H1A 0.8900 .
N1 H1B 0.8900 .
N1 H1C 0.8900 .
O2 H2 0.8200 .
O8 H8 0.8200 .
O5 H5 0.8200 .
O7 H71 0.91(8) .
O7 H72 0.84(9) .
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 O1 0.89 2.35 3.038(7) 134.0 1_655
N1 H1C O4 0.89 2.32 3.107(7) 147.0 3_666
N1 H1A O2 0.89 2.14 2.977(7) 155.4 2_546
N1 H1A O7 0.89 2.60 3.125(7) 118.9 4_666
N1 H1B O6 0.89 2.30 3.085(6) 147.1 2_646
N1 H1B O3 0.89 2.61 3.239(7) 128.2 3_667
O7 H71 O6 0.91(8) 1.89(8) 2.743(6) 156(7) 3_666
O7 H72 O8 0.84(9) 2.13(9) 2.889(6) 150(8) 2_546
O7 H72 O5 0.84(9) 2.51(8) 2.911(7) 111(7) 3_566
O8 H8 O1 0.82 2.14 2.850(6) 145.3 2_556
O8 H8 O5 0.82 2.68 3.124(6) 115.9 .
O2 H2 O6 0.82 2.11 2.509(6) 109.8 4_576
O5 H5 O3 0.82 1.86 2.473(6) 130.3 2_556
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
O4 P2 C1 O8 178.6(3) .
O6 P2 C1 O8 55.4(4) .
O5 P2 C1 O8 -62.4(4) .
O4 P2 C1 C2 61.5(4) .
O6 P2 C1 C2 -61.8(4) .
O5 P2 C1 C2 -179.5(4) .
O4 P2 C1 P1 -59.1(4) .
O6 P2 C1 P1 177.7(3) .
O5 P2 C1 P1 60.0(4) .
O3 P1 C1 O8 -57.5(4) .
O1 P1 C1 O8 178.1(3) .
O2 P1 C1 O8 58.7(4) .
O3 P1 C1 C2 59.9(4) .
O1 P1 C1 C2 -64.5(4) .
O2 P1 C1 C2 176.1(4) .
O3 P1 C1 P2 -179.8(3) .
O1 P1 C1 P2 55.8(4) .
O2 P1 C1 P2 -63.6(4) .
N1 C3 C2 C1 173.9(5) .
O8 C1 C2 C3 31.3(7) .
P2 C1 C2 C3 149.2(4) .
P1 C1 C2 C3 -86.9(5) .
O3 P1 O1 Co1 -166.9(3) .
O2 P1 O1 Co1 70.1(4) .
C1 P1 O1 Co1 -46.4(4) .
O4 Co1 O1 P1 31.3(3) .
O4 Co1 O1 P1 -148.7(3) 3_566
O1 Co1 O1 P1 -159(100) 3_566
O7 Co1 O1 P1 -55.8(3) 3_566
O7 Co1 O1 P1 124.2(3) .
O6 P2 O4 Co1 170.0(3) .
O5 P2 O4 Co1 -64.5(4) .
C1 P2 O4 Co1 51.9(4) .
O4 Co1 O4 P2 -159(100) 3_566
O1 Co1 O4 P2 -33.7(3) .
O1 Co1 O4 P2 146.3(3) 3_566
O7 Co1 O4 P2 56.2(3) 3_566
O7 Co1 O4 P2 -123.8(3) .
