Triaqua{μ-2-[<i>N</i>,<i>N</i>-bis(carboxylatomethyl)aminomethyl]-6-[<i>N</i>-(carboxylatomethyl)-<i>N</i>-(carboxymethyl)aminomethyl]-4-nitrophenolato}dicopper(II) trihydrate
Jiang, Xiao-Ming; Meng, Bian-Hong; Zhang, Zhi-Gang; Acta Crystallographica Section E 60 (2004) m1251–m1253; doi:10.1107/S1600536804019439

data_2204204
_publ_section_title
;Triaqua{\m-2-[<i>N</i>,<i>N</i>-bis(carboxylatomethyl)aminomethyl]-6-[<i>N</i>-(carboxylatomethyl)-<i>N</i>-(carboxymethyl)aminomethyl]-4-nitrophenolato}dicopper(II)
 trihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1251
_journal_page_last               m1253
_journal_paper_doi               10.1107/S1600536804019439
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu2 (C16 H15 N3 O11) (H2 O)3] , 3H2 O'
_chemical_formula_moiety         'C16 H21 Cu2 N3 O14 , 3H2 O'
_chemical_formula_sum            'C16 H27 Cu2 N3 O17'
_chemical_formula_weight         660.49
_chemical_name_systematic
;Triaqua{\m-2-[N,N-bis(carboxylatomethyl)aminomethyl]-6-[N-(carboxylatomethyl)-
N-(carboxymethyl)aminomethyl]-4-nitrophenolato}dicopper(II)
 trihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.936(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.137(4)
_cell_length_b                   10.787(3)
_cell_length_c                   15.240(4)
_cell_measurement_reflns_used    2284
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.192
_cell_measurement_theta_min      2.338
_cell_volume                     2404.4(11)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9744
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.859
_exptl_absorpt_correction_T_max  0.8359
_exptl_absorpt_correction_T_min  0.7075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.663
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0884P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                3335
_reflns_number_total             4233
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng6040.cif
_cod_data_source_block           I
_cod_original_cell_volume        2404.3(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204204
_cod_database_fobs_code          2204204