Aqua(cyclobutane-1,1-dicarboxylato-κ^2^<i>O</i>,<i>O</i>')(di-2-pyridylamine-κ^2^<i>N</i>,<i>N</i>')copper(II) trihydrate
Yodoshi, Masahiro; Mototsuji, Mari; Okabe, Nobuo; Acta Crystallographica Section E 63 (2007) m634–m636; doi:10.1107/S160053680700390X

data_2212385
_publ_section_title
;Aqua(cyclobutane-1,1-dicarboxylato-\k^2^<i>O</i>,<i>O</i>')(di-2-pyridylamine-\k^2^<i>N</i>,<i>N</i>')copper(II)
 trihydrate
;
_journal_coeditor_code           TK2121
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m634
_journal_page_last               m636
_journal_paper_doi               10.1107/S160053680700390X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C6 H6 O2) (C10 H9 N3) (H2 O)], 3H2 O'
_chemical_formula_moiety         'C16 H17 Cu N3 O5, 3(H2 O)'
_chemical_formula_sum            'C16 H23 Cu N3 O8'
_chemical_formula_weight         448.92
_chemical_name_systematic
;
Aqua(cyclobutane-1,1-dicarboxylato-\k^2^O,O')(di-2-pyridylamine-
\k^2^N,N')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'
_cell_angle_alpha                70.31(3)
_cell_angle_beta                 80.18(3)
_cell_angle_gamma                67.11(3)
_cell_formula_units_Z            2
_cell_length_a                   8.810(9)
_cell_length_b                   11.190(10)
_cell_length_c                   11.203(9)
_cell_measurement_reflns_used    9199
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     957.0(15)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction
;CrystalStructure (Rigaku/MSC, 2005) and
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9508
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4401
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0317P)^2^+0.4273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.060
_reflns_number_gt                4099
_reflns_number_total             4401
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            tk2121.cif
_cod_data_source_block           I
_cod_database_code               2212385