Di-μ-chloro-bis({methyl [<i>N</i>,<i>N</i>-bis(2-pyridylmethyl)amino]acetate- κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>}copper(II)) diperchlorate monohydrate
Nielsen, Anne; McKenzie, Christine J.; Bond, Andrew D.; Acta Crystallographica, Section E 62 (2006) m2453–m2454; doi:10.1107/S1600536806034908

data_2210669
_publ_section_title
;
Di-\m-chloro-bis({methyl [<i>N</i>,<i>N</i>-bis(2-pyridylmethyl)amino]acetate-
\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>}copper(II)) diperchlorate
monohydrate
;
_journal_coeditor_code           HY2022
_journal_issue                   10
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m2453
_journal_page_last               m2454
_journal_paper_doi               10.1107/S1600536806034908
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 Cl2 (C15 H17 N3 O2)2] (Cl O4)2, H2 O'
_chemical_formula_moiety         'C30 H34 Cl2 Cu2 N6 O4 2+, 2Cl O4 -, H2 O'
_chemical_formula_sum            'C30 H36 Cl4 Cu2 N6 O13'
_chemical_formula_weight         957.53
_chemical_name_systematic
;
Di-\m-chloro-bis({methyl [N,N-bis(2-pyridylmethyl)amino]acetate-
\k^4^N,N',N'',O}copper(II)) diperchlorate monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.3800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1398(7)
_cell_length_b                   8.5993(3)
_cell_length_c                   24.1605(8)
_cell_measurement_reflns_used    6163
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.64
_cell_volume                     3702.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker--Nonius, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker--Nonius X8-APEX-II CCD'
_diffrn_measurement_method       'thin-slice \w and \f'
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36620
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.510
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            turquoise
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.485
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4535
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0354P)^2^+16.3749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                3461
_reflns_number_total             4535
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2022.cif
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210669