(2-Amino-7-methyl-4-oxidopteridine-6-carboxylato-κ^3^<i>O</i>^4^,<i>N</i>^5^,<i>O</i>^6^)aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II) trihydrate
Baisya, Siddhartha S.; Sen, Samir; Roy, Parag S.; Acta Crystallographica Section E 69 (2013) m70–m71; doi:10.1107/S1600536812051185

data_2237165
_publ_section_title
;
 (2-Amino-7-methyl-4-oxidopteridine-6-carboxylato-\k^3^<i>O</i>^4^,<i>N</i>^5^,<i>O</i>^6^)aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
 trihydrate
;
_journal_coeditor_code           HY2609
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m70
_journal_page_last               m71
_journal_paper_doi               10.1107/S1600536812051185
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (C8 H5 N5 O3 ) (C12 H8 N2) (H2 O)], 3H2 O'
_chemical_formula_moiety         'C20 H15 Co N7 O4, 3(H2 O)'
_chemical_formula_sum            'C20 H21 Co N7 O7'
_chemical_formula_weight         530.36
_chemical_name_systematic
;
(2-Amino-7-methyl-4-oxidopteridine-6-carboxylato-
\k^3^<i>O</i>^4^,<i>N</i>^5^,<i>O</i>^6^)aqua(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')cobalt(II) trihydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                97.534(4)
_cell_angle_beta                 95.281(4)
_cell_angle_gamma                110.603(4)
_cell_formula_units_Z            2
_cell_length_a                   8.454(2)
_cell_length_b                   9.934(3)
_cell_length_c                   13.778(4)
_cell_measurement_reflns_used    8945
_cell_measurement_temperature    110
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1061.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8945
_diffrn_reflns_theta_full        25.097
_diffrn_reflns_theta_max         28.199
_diffrn_reflns_theta_min         1.508
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0289
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.0001859
_refine_ls_shift/su_mean         0.0000104
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 3.34P], where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1290
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                4360
_reflns_number_total             4726
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2609.cif
_cod_data_source_block           I
_cod_database_code               2237165
_cod_database_fobs_code          2237165