#------------------------------------------------------------------------------
#$Date: 2019-11-14 13:32:27 +0100 (jue 14 de nov de 2019) $
#$Revision: 227793 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/50/7235088.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_7235088
loop_
_publ_author_name
'Thomas-Gipson, Jintha'
'Beobide, Garikoitz'
'Castillo, Oscar'
'Luque, Antonio'
'Pascual-Colino, Jon'
'Pérez-Yáñez, Sonia'
'Román, Pascual'
_publ_section_title
;
 Providing evidence for the requirements to achieve supramolecular
 materials based on metal--nucleobase entities
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2528
_journal_paper_doi               10.1039/C8CE00141C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_iupac          '[Co(C6H7N5)2(OH2)4]Cl2.2H2O'
_chemical_formula_moiety         'C12 H22 Co N10 O4, 2 Cl, 2(H2 O)'
_chemical_formula_sum            'C12 H26 Cl2 Co N10 O6'
_chemical_formula_weight         536.26
_chemical_name_systematic
; 
[tetraaquabis(9-methyladenine-kN7)cobalt(II)] chloride dihydrate
;
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_audit_update_record
;
2018-01-29 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.960(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3880(14)
_cell_length_b                   6.7307(7)
_cell_length_c                   14.9009(19)
_cell_measurement_reflns_used    3999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      1.96
_cell_measurement_wavelength     0.71073
_cell_volume                     1073.5(2)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω
_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  0.0217
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4071
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.046
_diffrn_reflns_theta_min         1.961
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0260
_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)+(0.0232P)²+1.4638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                1214
_reflns_number_total             1319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00141c2.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;
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 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               7235088
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 1.000000 0.500000 0.500000 0.00977(12) Uani 1 4 d S T P
N1 N 0.61266(16) 0.500000 0.61859(13) 0.0151(4) Uani 1 2 d S T P
C2 C 0.6467(2) 0.500000 0.71341(16) 0.0186(5) Uani 1 2 d S T P
H2 H 0.580063 0.500000 0.738101 0.022 Uiso 1 2 calc R U P
N3 N 0.76188(17) 0.500000 0.77903(13) 0.0160(4) Uani 1 2 d S T P
C4 C 0.84948(19) 0.500000 0.73656(15) 0.0116(4) Uani 1 2 d S T P
C5 C 0.82885(19) 0.500000 0.63873(15) 0.0104(4) Uani 1 2 d S T P
C6 C 0.70212(19) 0.500000 0.57689(15) 0.0124(4) Uani 1 2 d S T P
N6 N 0.66228(16) 0.500000 0.48166(13) 0.0152(4) Uani 1 2 d S T P
H6A H 0.581679 0.500000 0.448998 0.018 Uiso 1 2 calc R U P
H6B H 0.716607 0.500000 0.451507 0.018 Uiso 1 2 calc R U P
N7 N 0.94402(16) 0.500000 0.62387(13) 0.0113(4) Uani 1 2 d S T P
C8 C 1.0288(2) 0.500000 0.71070(15) 0.0122(4) Uani 1 2 d S T P
H8 H 1.116244 0.500000 0.722798 0.015 Uiso 1 2 calc R U P
N9 N 0.97719(16) 0.500000 0.78100(13) 0.0117(4) Uani 1 2 d S T P
C9 C 1.0453(2) 0.500000 0.88411(16) 0.0195(5) Uani 1 2 d S T P
H9A H 1.130068 0.449126 0.896576 0.029 Uiso 0.5 1 calc R U P
H9B H 1.001724 0.415019 0.915982 0.029 Uiso 0.5 1 calc R U P
H9C H 1.049786 0.635855 0.908715 0.029 Uiso 0.5 1 calc R U P
O1W O 0.86526(9) 0.71786(17) 0.43954(7) 0.0142(2) Uani 1 1 d . . .
H1A H 0.863100 0.789300 0.382900 0.021 Uiso 1 1 d . U .
H1B H 0.859500 0.794400 0.483500 0.021 Uiso 1 1 d . U .
Cl1 Cl 1.12595(5) 1.000000 0.72021(4) 0.01453(13) Uani 1 2 d S T P
O2W O 0.84642(14) 1.000000 0.56940(11) 0.0154(3) Uani 1 2 d S T P
H2A H 0.791900 1.000000 0.602400 0.023 Uiso 1 2 d S U P
H2B H 0.918400 1.000000 0.615100 0.023 Uiso 1 2 d S U P
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'
Cl Cl 0.1484 0.1585 '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
O1W Co1 O1W 180.0 2_756 6_565
O1W Co1 O1W 89.06(6) 2_756 5_766
O1W Co1 O1W 90.95(6) 6_565 5_766
O1W Co1 O1W 90.95(6) 2_756 .
O1W Co1 O1W 89.05(6) 6_565 .
O1W Co1 O1W 180.0 5_766 .
O1W Co1 N7 91.10(4) 2_756 .
O1W Co1 N7 88.90(4) 6_565 .
O1W Co1 N7 91.10(4) 5_766 .
O1W Co1 N7 88.90(4) . .
O1W Co1 N7 88.90(4) 2_756 5_766
O1W Co1 N7 91.10(4) 6_565 5_766
O1W Co1 N7 88.90(4) 5_766 5_766
O1W Co1 N7 91.10(4) . 5_766
N7 Co1 N7 180.0 . 5_766
C2 N1 C6 119.45(18) . .
N1 C2 N3 129.2(2) . .
N1 C2 H2 115.4 . .
N3 C2 H2 115.4 . .
C2 N3 C4 110.66(18) . .
N3 C4 N9 127.0(2) . .
N3 C4 C5 127.0(2) . .
N9 C4 C5 106.01(18) . .
C4 C5 N7 109.39(18) . .
C4 C5 C6 116.64(19) . .
N7 C5 C6 134.0(2) . .
N6 C6 N1 116.70(19) . .
N6 C6 C5 126.2(2) . .
N1 C6 C5 117.12(19) . .
C6 N6 H6A 120.0 . .
C6 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C8 N7 C5 104.75(17) . .
C8 N7 Co1 120.57(14) . .
C5 N7 Co1 134.69(14) . .
N7 C8 N9 112.90(18) . .
N7 C8 H8 123.6 . .
N9 C8 H8 123.6 . .
C8 N9 C4 106.95(17) . .
C8 N9 C9 126.30(18) . .
C4 N9 C9 126.75(18) . .
N9 C9 H9A 109.5 . .
N9 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N9 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N9 C9 H9A 109.5(3) . 6_565
H9B C9 H9A 137.8 . 6_565
N9 C9 H9B 109.5(4) . 6_565
H9A C9 H9B 137.8 . 6_565
H9A C9 H9B 109.5 6_565 6_565
N9 C9 H9C 109.47(12) . 6_565
H9C C9 H9C 137.8 . 6_565
H9A C9 H9C 109.5 6_565 6_565
H9B C9 H9C 109.5 6_565 6_565
Co1 O1W H1A 121.5 . .
Co1 O1W H1B 109.3 . .
H1A O1W H1B 112.7 . .
H2A O2W H2B 102.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1W 2.0911(11) 2_756
Co1 O1W 2.0911(11) 6_565
Co1 O1W 2.0911(11) 5_766
Co1 O1W 2.0911(11) .
Co1 N7 2.1486(18) .
Co1 N7 2.1487(18) 5_766
N1 C2 1.331(3) .
N1 C6 1.362(3) .
C2 N3 1.342(3) .
C2 H2 0.9500 .
N3 C4 1.351(3) .
C4 N9 1.377(3) .
C4 C5 1.395(3) .
C5 N7 1.403(3) .
C5 C6 1.423(3) .
C6 N6 1.334(3) .
N6 H6A 0.8800 .
N6 H6B 0.8800 .
N7 C8 1.324(3) .
C8 N9 1.364(3) .
C8 H8 0.9500 .
N9 C9 1.466(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C9 H9A 0.980(13) 6_565
C9 H9B 0.980(18) 6_565
C9 H9C 0.980(5) 6_565
O1W H1A 0.9643 .
O1W H1B 0.8533 .
O2W H2A 0.9142 .
O2W H2B 0.8686 .
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
N6 H6A N1 0.88 2.10 2.973(3) 175.5 5_666
N6 H6B O1W 0.88 2.29 2.9796(19) 134.9 .
N6 H6B O1W 0.88 2.29 2.9796(19) 134.9 6_565
O1W H1A Cl1 0.96 2.13 3.0733(12) 167.2 5_776
O1W H1B O2W 0.85 1.93 2.7713(15) 171.2 .
O2W H2A N3 0.91 2.06 2.920(2) 156.6 7_666
O2W H2B Cl1 0.87 2.35 3.2092(17) 171.4 .
N6 H6A N1 0.88 2.10 2.973(3) 175.5 5_666
N6 H6B O1W 0.88 2.29 2.9796(19) 134.9 .
N6 H6B O1W 0.88 2.29 2.9796(19) 134.9 6_565
O1W H1A Cl1 0.96 2.13 3.0733(12) 167.2 5_776
O1W H1B O2W 0.85 1.93 2.7713(15) 171.2 .
O2W H2A N3 0.91 2.06 2.920(2) 156.6 7_666
O2W H2B Cl1 0.87 2.35 3.2092(17) 171.4 .
