#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:33:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179535 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/04/4500476.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_4500476
loop_
_publ_author_name
'Mishra, Ashutosh Kumar'
'Kumar, Jitendra'
'Khanna, Shruti'
'Verma, Sandeep'
_publ_section_title
;
 Crystallographic Signatures of Cobalt Coordination with Modified Adenine
 Nucleobase Containing Carboxyl Group Pendants
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1623
_journal_paper_doi               10.1021/cg101581g
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C14 H20 Co N10 O8'
_chemical_formula_sum            'C14 H20 Co N10 O8'
_chemical_formula_weight         515.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.344(5)
_cell_angle_beta                 83.185(5)
_cell_angle_gamma                69.550(3)
_cell_formula_units_Z            1
_cell_length_a                   7.010(5)
_cell_length_b                   7.988(4)
_cell_length_c                   9.281(5)
_cell_measurement_reflns_used    2279
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     483.4(5)
_computing_cell_refinement       'SMART 5.628 (Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT+ 6.45  (Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 3.1d'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir92
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'CCD area Detector'
_diffrn_measurement_method       'Phi-Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3169
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.8312
_exptl_absorpt_correction_T_min  0.8312
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboids
_exptl_crystal_F_000             265
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.830
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       0.055(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2279
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0634
_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)+(0.0762P)²+2.8698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.2147
_reflns_number_gt                1820
_reflns_number_total             2279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101581g_si_001.cif
_cod_data_source_block           Complex1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4500476
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C2 C 0.3169(8) -0.2626(7) 0.4556(5) 0.0201(10) Uani 1 1 d .
H2 H 0.3489 -0.3853 0.4362 0.024 Uiso 1 1 calc R
C4 C 0.2195(7) 0.0225(7) 0.3813(5) 0.0202(10) Uani 1 1 d .
C5 C 0.2290(8) 0.0801(7) 0.5173(5) 0.0216(10) Uani 1 1 d .
C6 C 0.2911(8) -0.0552(7) 0.6272(5) 0.0214(10) Uani 1 1 d .
C8 C 0.1297(9) 0.3129(7) 0.3840(6) 0.0251(11) Uani 1 1 d .
H8 H 0.0839 0.4342 0.3511 0.030 Uiso 1 1 calc R
C10 C 0.1103(8) 0.1831(7) 0.1459(6) 0.0241(11) Uani 1 1 d .
H10A H -0.0392 0.2432 0.1442 0.029 Uiso 1 1 calc R
H10B H 0.1456 0.0600 0.1118 0.029 Uiso 1 1 calc R
C11 C 0.2188(8) 0.2809(6) 0.0401(5) 0.0209(10) Uani 1 1 d .
N1 N 0.3308(7) -0.2254(6) 0.5915(5) 0.0216(9) Uani 1 1 d .
N3 N 0.2634(7) -0.1481(6) 0.3435(5) 0.0224(9) Uani 1 1 d .
N6 N 0.3093(7) -0.0187(6) 0.7621(5) 0.0247(10) Uani 1 1 d .
H6A H 0.3470 -0.1059 0.8271 0.030 Uiso 1 1 calc R
H6B H 0.2835 0.0924 0.7861 0.030 Uiso 1 1 calc R
N7 N 0.1714(7) 0.2642(6) 0.5179(5) 0.0228(9) Uani 1 1 d .
N9 N 0.1584(7) 0.1730(6) 0.2962(5) 0.0221(9) Uani 1 1 d .
O1 O 0.3675(6) 0.3115(5) 0.0800(4) 0.0244(8) Uani 1 1 d .
O2 O 0.1498(6) 0.3197(5) -0.0823(4) 0.0231(8) Uani 1 1 d .
O1W O 0.2367(6) 0.7079(5) 0.0827(4) 0.0244(8) Uani 1 1 d D
O2W O 0.3838(6) 0.5116(5) -0.1963(4) 0.0233(8) Uani 1 1 d D
Co1 Co 0.5000 0.5000 0.0000 0.0201(3) Uani 1 2 d S
H1A H 0.239(12) 0.760(10) 0.159(5) 0.05(2) Uiso 1 1 d D
H1B H 0.123(8) 0.693(13) 0.106(9) 0.08(3) Uiso 1 1 d D
H2A H 0.289(9) 0.471(9) -0.209(8) 0.05(2) Uiso 1 1 d D
H2B H 0.367(10) 0.592(7) -0.264(5) 0.037(19) Uiso 1 1 d 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'
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
N1 C2 N3 127.9(5) . .
N3 C4 N9 128.0(5) . .
N3 C4 C5 126.4(5) . .
N9 C4 C5 105.7(4) . .
N7 C5 C4 110.9(4) . .
N7 C5 C6 132.7(5) . .
C4 C5 C6 116.4(5) . .
N6 C6 N1 119.6(5) . .
N6 C6 C5 122.7(5) . .
N1 C6 C5 117.7(5) . .
N7 C8 N9 113.9(5) . .
N9 C10 C11 115.2(4) . .
O1 C11 O2 126.9(5) . .
O1 C11 C10 117.9(4) . .
O2 C11 C10 115.3(5) . .
C2 N1 C6 119.7(4) . .
C2 N3 C4 111.9(4) . .
C8 N7 C5 103.4(4) . .
C4 N9 C8 106.2(4) . .
C4 N9 C10 126.3(4) . .
C8 N9 C10 127.1(4) . .
C11 O1 Co1 129.6(3) . .
O2W Co1 O2W 180.0(2) 2_665 .
O2W Co1 O1 90.39(14) 2_665 2_665
O2W Co1 O1 89.61(14) . 2_665
O2W Co1 O1 89.61(14) 2_665 .
O2W Co1 O1 90.39(14) . .
O1 Co1 O1 180.0 2_665 .
O2W Co1 O1W 88.19(16) 2_665 .
O2W Co1 O1W 91.81(15) . .
O1 Co1 O1W 89.66(16) 2_665 .
O1 Co1 O1W 90.34(16) . .
O2W Co1 O1W 91.81(16) 2_665 2_665
O2W Co1 O1W 88.19(15) . 2_665
O1 Co1 O1W 90.34(16) 2_665 2_665
O1 Co1 O1W 89.66(16) . 2_665
O1W Co1 O1W 180.000(1) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 N1 1.336(7) .
C2 N3 1.339(7) .
C4 N3 1.348(7) .
C4 N9 1.361(7) .
C4 C5 1.388(7) .
C5 N7 1.383(7) .
C5 C6 1.426(7) .
C6 N6 1.333(6) .
C6 N1 1.344(7) .
C8 N7 1.314(7) .
C8 N9 1.369(7) .
C10 N9 1.465(7) .
C10 C11 1.514(7) .
C11 O1 1.251(6) .
C11 O2 1.266(6) .
O1 Co1 2.086(4) .
O1W Co1 2.107(4) .
O2W Co1 2.067(4) .
Co1 O2W 2.067(4) 2_665
Co1 O1 2.086(4) 2_665
Co1 O1W 2.107(4) 2_665
