<i>N</i>,<i>N</i>',<i>N</i>'' <i>versus N</i>,<i>N</i>',<i>O</i> imine-containing coordination motifs: ligand-directed synthesis of mononuclear and binuclear Cu<sup>II</sup> compounds.
Ferraz de Paiva, Raphael Enoque; Nakahata, Douglas Hideki; de Carvalho, Marcos Alberto; Rodrigues Goulart Bergamini, Fernando; Corbi, Pedro Paulo; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1563–1567; doi:10.1107/S2056989017013652

data_2311450
_publ_section_title
;
 <i>N</i>,<i>N</i>',<i>N</i>'' <i>versus N</i>,<i>N</i>',<i>O</i>
 imine-containing coordination motifs: ligand-directed synthesis of
 mononuclear and binuclear Cu<sup>II</sup> compounds.
;
_journal_coeditor_code           WM5417
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1563
_journal_page_last               1567
_journal_paper_doi               10.1107/S2056989017013652
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cu Cl2 (C10 H15 N3)] , H2 O'
_chemical_formula_moiety         'C10 H15 Cl2 Cu N3 , H2 O'
_chemical_formula_sum            'C10 H17 Cl2 Cu N3 O'
_chemical_formula_weight         329.70
_chemical_name_systematic
'Dichlorido[<i>N</i>,<i>N</i>-dimethyl-<i>N</i>'-(pyridin-2-ylmethylidene)ethane-1,2-diamine]copper(II) monohydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 103.693(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9667(5)
_cell_length_b                   24.735(2)
_cell_length_c                   7.9294(6)
_cell_measurement_reflns_used    5700
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      6.02
_cell_volume                     1327.57(18)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009), Mercury (Macrae et al.,
2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7065
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.424
_diffrn_reflns_theta_min         6.016
_exptl_absorpt_coefficient_mu    5.931
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       needle
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.595
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2361
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0521P)^2^+1.8713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                2199
_reflns_number_total             2361
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5417sup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1327.55(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2311450
_shelx_estimated_absorpt_t_min   0.298
_shelx_estimated_absorpt_t_max   0.744
_shelx_hkl_checksum              84260
_shelx_res_checksum              56850