Di-μ-chloro-bis{[<i>N</i>,<i>N</i>-bis(2-pyridylmethyl)glycine-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>]copper(II)] diperchlorate acetonitrile tetrasolvate
Nielsen, Anne; McKenzie, Christine J.; Bond, Andrew D.; Acta Crystallographica, Section E 62 (2006) m2453–m2454; doi:10.1107/S1600536806034003

data_2210721
_publ_section_title
;Di-\m-chloro-bis{[<i>N</i>,<i>N</i>-bis(2-pyridylmethyl)glycine-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>]copper(II)]
 diperchlorate acetonitrile
tetrasolvate
;
_journal_coeditor_code           NG2083
_journal_issue                   10
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m2453
_journal_page_last               m2454
_journal_paper_doi               10.1107/S1600536806034003
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cu Cl (C14 H15 N3 O2)] (Cl O4), 2C2 H3 N'
_chemical_formula_moiety
'C14 H15 Cl Cu N3 O2 +, Cl O4 -, 2(C2 H3 N)'
_chemical_formula_sum            'C18 H21 Cl2 Cu N5 O6'
_chemical_formula_weight         537.84
_chemical_name_systematic
;
Di-\m-chloro-bis{[N,N-bis(2-pyridylmethyl)glycine-\k^4^N,N',N'',O]copper(II)]
diperchlorate acetonitrile tetrasolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.919(4)
_cell_angle_beta                 91.266(4)
_cell_angle_gamma                97.159(4)
_cell_formula_units_Z            2
_cell_length_a                   7.1238(6)
_cell_length_b                   10.6609(10)
_cell_length_c                   14.9894(13)
_cell_measurement_reflns_used    2878
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      21.00
_cell_measurement_theta_min      2.30
_cell_volume                     1127.58(17)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker--Nonius, 2004)'
_computing_data_reduction        SAINT-Plus
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker--Nonius X8APEX-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  0.0755
_diffrn_reflns_av_sigmaI/netI    0.2298
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26597
_diffrn_reflns_theta_full        26.64
_diffrn_reflns_theta_max         26.64
_diffrn_reflns_theta_min         3.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2004)'
_exptl_crystal_colour            turquoise
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.647
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         8342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0728
_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^)+(0.0828P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.1908
_reflns_number_gt                4142
_reflns_number_total             8342
_reflns_threshold_expression     I>2\s(I)
_cod_depositor_comments
;

2017-05-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C36 H42 Cl4 Cu2 N10 O12'
_cod_original_formula_weight         1075.68
_cod_original_formula_moiety
'C28 H30 Cl2 Cu2 N6 O4 2+, 2Cl O4 -, 4C2 H3 N'
_cod_original_formula_iupac
'[Cu2 Cl2 (C14 H15 N3 O2)2] (Cl O4)2, 4C2 H3 N'
_cod_original_formula_units_Z            1
_cod_data_source_file            ng2083.cif
_cod_data_source_block           I
_cod_database_code               2210721