Crystal structure of (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>')copper(II) trihydrate
Baisya, Siddhartha S.; Roy, Parag S.; Acta Crystallographica Section E 70 (2014) 348–351; doi:10.1107/S1600536814022302

data_2240084
_publ_section_title
;
 Crystal structure of
 (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>')copper(II)
 trihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              348
_journal_page_last               351
_journal_paper_doi               10.1107/S1600536814022302
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu (C8 H5 N5 O3) (C12 H8 N2) (H2 O)], 3H2 O'
_chemical_formula_moiety         'C20 H15 Cu1 N7 O4, 3(H2 O)'
_chemical_formula_sum            'C20 H21 Cu N7 O7'
_chemical_formula_weight         534.98
_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>')copper(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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.292(3)
_cell_angle_beta                 94.587(3)
_cell_angle_gamma                110.999(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5399(17)
_cell_length_b                   10.038(2)
_cell_length_c                   13.601(3)
_cell_measurement_reflns_used    4804
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      3.0
_cell_volume                     1069.7(4)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\f & \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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8227
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.9683
_exptl_absorpt_correction_T_min  0.8127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4134
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+1.8801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                3590
_reflns_number_total             4134
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5822sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1069.8(4)
_cod_database_code               2240084
_cod_database_fobs_code          2240084