The nitrate dihydrate of an aquadicopper(II) complex cation with guanidinoacetic acid and a novel trianionic disubstituted guanidine as ligands at 120K
Felcman, Judith; Howie, R. Alan; Lopes de Miranda, Jussara; Skakle, Janet M.S.; Wardell, James L.; Acta Crystallographica Section C 59 (2003) m103–m106; doi:10.1107/S0108270103003329

data_2013232
_publ_section_title
;
 The nitrate dihydrate of an aquadicopper(II) complex cation with
 guanidinoacetic acid and a novel trianionic disubstituted guanidine as
 ligands at 120K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m103
_journal_page_last               m106
_journal_paper_doi               10.1107/S0108270103003329
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Cu2 (C5 H6 N3 O5) (C3 H7 N3 O2) (H2 O)] N O3, 2H2 O'
_chemical_formula_moiety         '(C8 H15 Cu2 N6 O8 +), (N O3 -), 2(H2 O)'
_chemical_formula_structural
'2(Cu 2+), (C3 H7 N3 O2), (C5 H6 N3 O5 3-), (N O3 -), 3(H2 O)'
_chemical_formula_sum            'C8 H19 Cu2 N7 O13'
_chemical_formula_weight         548.38
_chemical_name_systematic
;
aqua[\m-(N^1^-carboxatomethylguanidino)oxidoacetato](\m-guanidinoacetic
acid)dicopper(II) nitrate dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0302(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.2979(2)
_cell_length_b                   13.0020(2)
_cell_length_c                   17.7821(2)
_cell_measurement_reflns_used    17990
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3536.92(8)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and  COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Enraf--Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf--Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33782
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.493
_exptl_absorpt_correction_T_max  0.9228
_exptl_absorpt_correction_T_min  0.8903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.928
_refine_diff_density_min         -1.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         7933
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0253P)^2^+6.7574P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                7112
_reflns_number_total             7933
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1052.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013232
_cod_database_fobs_code          2013232