Methanol[1-(methoxymethanimidoyl)-2-(pyridin-2-ylmethyl)guanidine]bis(perchlorato)copper(II)
Meenongwa, Atittaya; Chaveerach, Unchulee; Blake, Alexander J.; Acta Crystallographica Section C 68 (2012) m143–m146; doi:10.1107/S0108270112015843

data_2018498
_publ_section_title
;
 Methanol[1-(methoxymethanimidoyl)-2-(pyridin-2-ylmethyl)guanidine]bis(perchlorato)copper(II)
;
_journal_coeditor_code           FN3103
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m143
_journal_page_last               m146
_journal_paper_doi               10.1107/S0108270112015843
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (Cl O4)2 (C9 H13 N5 O) (C H4 O)]'
_chemical_formula_moiety         'C10 H17 Cl2 Cu N5 O10'
_chemical_formula_sum            'C10 H17 Cl2 Cu N5 O10'
_chemical_formula_weight         501.73
_chemical_melting_point          495.0
_chemical_name_common            ClOL3m
_chemical_name_systematic
;
Methanol[1-(methoxymethanimidoyl)-2-(pyridin-2-
ylmethyl)guanidine]bis(perchlorato)copper(II)
;
_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                74.720(4)
_cell_angle_beta                 80.455(4)
_cell_angle_gamma                86.176(4)
_cell_formula_units_Z            2
_cell_length_a                   8.034(2)
_cell_length_b                   9.804(3)
_cell_length_c                   12.093(3)
_cell_measurement_reflns_used    5357
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.583
_cell_measurement_theta_min      2.41
_cell_volume                     905.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction
;
SAINT (Bruker, 2000) and SHELXTL (Sheldrick, 2008)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_sigmaI/netI    0.017
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8026
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0401P)^2^+0.7806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                3857
_reflns_number_total             4119
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3103.cif
_cod_data_source_block           I
_cod_database_code               2018498
_cod_database_fobs_code          2018498