#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:32:41 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180399 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/68/7206895.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_7206895
loop_
_publ_author_name
'Goswami, Arijit'
'Sengupta, Satirtha'
'Mondal, Raju'
_publ_section_title
;
 Construction of helical networks by using multiple V-shaped mixed ligand
 systems
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              561
_journal_paper_doi               10.1039/c1ce05380a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C25 H24 N4 O5 Co, 2 H2O'
_chemical_formula_sum            'C25 H28 Co N4 O6'
_chemical_formula_weight         539.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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            16
_cell_length_a                   12.9833(7)
_cell_length_b                   25.7855(14)
_cell_length_c                   30.5266(17)
_cell_measurement_reflns_used    2950
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.61
_cell_volume                     10219.7(10)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_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      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w 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  0.1117
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            34583
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.761199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.0589 before correction'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0890P)²+22.2887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                1611
_reflns_number_total             2369
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1ce05380a.txt
_cod_data_source_block           10ag15_0m
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               7206895
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 0.6250 0.22534(3) 0.1250 0.0423(3) Uani 1 2 d S
N1 N 0.5139(2) 0.26970(12) 0.10082(10) 0.0428(8) Uani 1 1 d .
O1 O 0.6836(2) 0.18313(12) 0.07966(10) 0.0644(9) Uani 1 1 d .
C1 C 0.5121(3) 0.30992(15) 0.07259(12) 0.0447(9) Uani 1 1 d .
O1W O 1.0767(3) 0.17360(15) 0.08198(14) 0.0991(13) Uani 1 1 d .
N2 N 0.4151(2) 0.26432(12) 0.11490(10) 0.0430(8) Uani 1 1 d .
H2A H 0.3952 0.2412 0.1333 0.052 Uiso 1 1 calc R
O2 O 0.8544(2) 0.17854(12) 0.08152(10) 0.0625(8) Uani 1 1 d .
C2 C 0.4128(3) 0.33013(15) 0.06924(12) 0.0432(9) Uani 1 1 d .
C3 C 0.3526(3) 0.29927(15) 0.09670(12) 0.0450(9) Uani 1 1 d .
C7 C 0.3750 0.3750 0.04243(18) 0.0479(13) Uani 1 2 d S
H7A H 0.3195 0.3631 0.0237 0.072 Uiso 0.50 1 calc PR
H7B H 0.4305 0.3869 0.0237 0.072 Uiso 0.50 1 calc PR
C8 C 0.6098(3) 0.32515(18) 0.04983(16) 0.0632(12) Uani 1 1 d .
H8A H 0.6651 0.3034 0.0597 0.095 Uiso 1 1 calc R
H8B H 0.6256 0.3607 0.0564 0.095 Uiso 1 1 calc R
H8C H 0.6014 0.3212 0.0188 0.095 Uiso 1 1 calc R
C9 C 0.2405(3) 0.30145(19) 0.10694(15) 0.0615(12) Uani 1 1 d .
H9A H 0.2194 0.2693 0.1200 0.092 Uiso 1 1 calc R
H9B H 0.2024 0.3071 0.0804 0.092 Uiso 1 1 calc R
H9C H 0.2276 0.3294 0.1270 0.092 Uiso 1 1 calc R
C12 C 0.7688(3) 0.16308(16) 0.06901(13) 0.0499(10) Uani 1 1 d .
C13 C 0.7611(3) 0.11742(16) 0.03784(13) 0.0506(10) Uani 1 1 d .
C14 C 0.6711(4) 0.10815(15) 0.01283(12) 0.0524(11) Uani 1 1 d .
C15 C 0.6716(4) 0.06510(18) -0.01482(14) 0.0671(13) Uani 1 1 d .
H15A H 0.6142 0.0585 -0.0322 0.081 Uiso 1 1 calc R
C16 C 0.7553(5) 0.03201(19) -0.01709(16) 0.0762(16) Uani 1 1 d .
H16A H 0.7535 0.0035 -0.0357 0.091 Uiso 1 1 calc R
C17 C 0.8413(5) 0.04121(19) 0.00813(16) 0.0688(14) Uani 1 1 d .
H17A H 0.8971 0.0186 0.0070 0.083 Uiso 1 1 calc R
C18 C 0.8442(4) 0.08437(16) 0.03528(15) 0.0594(12) Uani 1 1 d .
H18A H 0.9028 0.0910 0.0519 0.071 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'
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
O1 Co1 O1 110.9(2) . 11_554
O1 Co1 N1 107.92(12) . 11_554
O1 Co1 N1 110.30(13) 11_554 11_554
O1 Co1 N1 110.30(13) . .
O1 Co1 N1 107.92(12) 11_554 .
N1 Co1 N1 109.55(18) 11_554 .
C1 N1 N2 105.3(3) . .
C1 N1 Co1 134.0(3) . .
N2 N1 Co1 120.6(2) . .
C12 O1 Co1 139.9(3) . .
N1 C1 C2 110.5(3) . .
N1 C1 C8 118.9(3) . .
C2 C1 C8 130.6(4) . .
C3 N2 N1 111.9(3) . .
C3 N2 H2A 124.0 . .
N1 N2 H2A 124.0 . .
C1 C2 C3 105.1(3) . .
C1 C2 C7 129.1(3) . .
C3 C2 C7 125.8(3) . .
N2 C3 C2 107.1(3) . .
N2 C3 C9 122.2(4) . .
C2 C3 C9 130.7(4) . .
C2 C7 C2 113.8(4) . 2
C2 C7 H7A 108.8 . .
C2 C7 H7A 108.8 2 .
C2 C7 H7B 108.8 . .
C2 C7 H7B 108.8 2 .
H7A C7 H7B 107.7 . .
C1 C8 H8A 109.5 . .
C1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C3 C9 H9A 109.5 . .
C3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O2 C12 O1 125.0(4) . .
O2 C12 C13 120.1(4) . .
O1 C12 C13 114.9(4) . .
C18 C13 C14 120.7(4) . .
C18 C13 C12 117.6(4) . .
C14 C13 C12 121.6(4) . .
C15 C14 C13 117.2(4) . .
C15 C14 C14 118.1(4) . 14_545
C13 C14 C14 124.7(4) . 14_545
C16 C15 C14 121.7(5) . .
C16 C15 H15A 119.2 . .
C14 C15 H15A 119.2 . .
C17 C16 C15 120.2(5) . .
C17 C16 H16A 119.9 . .
C15 C16 H16A 119.9 . .
C16 C17 C18 119.6(5) . .
C16 C17 H17A 120.2 . .
C18 C17 H17A 120.2 . .
C13 C18 C17 120.6(5) . .
C13 C18 H18A 119.7 . .
C17 C18 H18A 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.918(3) .
Co1 O1 1.918(3) 11_554
Co1 N1 1.983(3) 11_554
Co1 N1 1.983(3) .
N1 C1 1.349(5) .
N1 N2 1.361(4) .
O1 C12 1.264(5) .
C1 C2 1.394(5) .
C1 C8 1.499(5) .
N2 C3 1.334(5) .
N2 H2A 0.8600 .
O2 C12 1.240(5) .
C2 C3 1.395(5) .
C2 C7 1.500(5) .
C3 C9 1.489(5) .
C7 C2 1.500(5) 2
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C12 C13 1.517(6) .
C13 C18 1.377(6) .
C13 C14 1.416(6) .
C14 C15 1.395(6) .
C14 C14 1.480(9) 14_545
C15 C16 1.383(7) .
C15 H15A 0.9300 .
C16 C17 1.377(7) .
C16 H16A 0.9300 .
C17 C18 1.388(6) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
