{4,6-Bis[(<i>E</i>)-1-methyl-2-(pyridin-2-ylmethylidene-κ<i>N</i>)hydrazinyl-κ<i>N</i>^2^]pyrimidine-κ<i>N</i>^1^}dichloridocopper(II) methanol disolvate monohydrate
Marzec, Bartosz; Mariyatra, M. Baby; McCabe, Thomas; Schmitt, Wolfgang; Acta Crystallographica Section E 67 (2011) m1073–m1074; doi:10.1107/S1600536811025414

data_2231323
_publ_section_title
;
 {4,6-Bis[(<i>E</i>)-1-methyl-2-(pyridin-2-ylmethylidene-\k<i>N</i>)hydrazinyl-\k<i>N</i>^2^]pyrimidine-\k<i>N</i>^1^}dichloridocopper(II)
 methanol disolvate monohydrate
;
_journal_coeditor_code           TK2760
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1073
_journal_page_last               m1074
_journal_paper_doi               10.1107/S1600536811025414
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu Cl2 (C20 H18 N8)], 2C H4 O, H2 O'
_chemical_formula_moiety         'C18 H18 Cl2 Cu N8, 2(C H4 O), O'
_chemical_formula_sum            'C20 H26 Cl2 Cu N8 O3'
_chemical_formula_weight         560.94
_chemical_name_systematic
;
{4,6-Bis[(<i>E</i>)-1-methyl-2-(pyridin-2-ylmethylidene-\k<i>N</i>)hydrazinyl-
\k<i>N</i>^2^]pyrimidine-\k<i>N</i>^1^}dichloridocopper(II)
methanol disolvate monohydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.848(7)
_cell_angle_beta                 93.477(13)
_cell_angle_gamma                92.920(9)
_cell_formula_units_Z            2
_cell_length_a                   7.430(5)
_cell_length_b                   11.627(8)
_cell_length_c                   14.026(9)
_cell_measurement_reflns_used    4091
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      31.2007
_cell_measurement_theta_min      1.4994
_cell_volume                     1201.2(14)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997), DIAMOND (Brandenburg,
1998) and PLATON
(Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      116(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Rigaku Saturn724'
_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     0.71075
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_sigmaI/netI    0.1429
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26094
_diffrn_reflns_theta_full        31.2007
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         2.75
_diffrn_standards_number         6467
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.638
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         7050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.824
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                4093
_reflns_number_total             7050
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2760.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07
;
_cod_database_code               2231323
_cod_database_fobs_code          2231323