Aqua(di-2-pyridylamine-κ^2^<i>N</i>^2^,<i>N</i>^2'^)(<small>D</small>-gluconato-κ^2^<i>O</i>,<i>O</i>')copper(II) trihydrate
Masahiro Yodoshi; Mamiko Odoko; Nobuo Okabe; Acta Crystallographica Section E 62 (2006) m2021–m2023; doi:10.1107/S1600536806029102

data_2210392
_publ_section_title
;Aqua(di-2-pyridylamine-\k^2^<i>N</i>^2^,<i>N</i>^2'^)(<small>D</small>-gluconato-\k^2^<i>O</i>,<i>O</i>')copper(II)
 trihydrate
;
_journal_coeditor_code           TK2064
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2021
_journal_page_last               m2023
_journal_paper_doi               10.1107/S1600536806029102
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C6 H10 O7) (C10 H9 N3) (H2 O)], 3H2 O'
_chemical_formula_moiety         'C16 H21 Cu N3 O8, 3H2 O'
_chemical_formula_sum            'C16 H27 Cu N3 O11'
_chemical_formula_weight         500.96
_chemical_name_systematic
;
Aqua(di-2-pyridylamine-\k^2^N^2^,N^2'^)(D-gluconato-\k^2^O,O')copper(II)
trihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.34(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.020(10)
_cell_length_b                   5.447(5)
_cell_length_c                   14.520(10)
_cell_measurement_reflns_used    7711
_cell_measurement_temperature    123.0
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1021.3(14)
_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
;
ORTEPII (Johnson, 1976), ORTEP-3 for Windows (Farrugia, 1997)
and
ORTEX (McArdle, 1995)
;
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXLS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9961
_diffrn_measured_fraction_theta_max 0.9961
_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  0.074
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10058
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             522.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.55
_refine_ls_abs_structure_details 'Flack (1983), 1792 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4365
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0255P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.086
_reflns_number_gt                2251
_reflns_number_total             4365
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            tk2064.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C16 H27 Cu N3 O11 '
_cod_database_code               2210392