Tetrakis(4-aminopyridine-κ<i>N</i>^1^)dichloridocopper(II) monohydrate
Fun, Hoong-Kun; Sinthya, A.; Jebas, Samuel Robinson; Devadasan, Suganthi; Acta Crystallographica Section E 64 (2008) m853–m854; doi:10.1107/S1600536808015778

data_2218642
_publ_section_title
;
 Tetrakis(4-aminopyridine-\k<i>N</i>^1^)dichloridocopper(II)
 monohydrate
;
_journal_coeditor_code           CI2603
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m853
_journal_page_last               m854
_journal_paper_doi               10.1107/S1600536808015778
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu Cl2 (C5 H6 N2)4] , H2 O'
_chemical_formula_moiety         'C20 H24 Cl2 Cu N8 , H2 O'
_chemical_formula_sum            'C20 H26 Cl2 Cu N8 O'
_chemical_formula_weight         528.93
_chemical_name_common
'Dichloro-tetrakis-4-aminopyridine copper(II) monohydrate'
_chemical_name_systematic
;
Tetrakis(4-aminopyridine-\kN^1^)dichloridocopper(II) 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           SHELXL97
_cell_angle_alpha                88.4630(10)
_cell_angle_beta                 86.0750(10)
_cell_angle_gamma                85.7810(10)
_cell_formula_units_Z            4
_cell_length_a                   9.5430(2)
_cell_length_b                   14.1606(2)
_cell_length_c                   17.4662(3)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      34.61
_cell_measurement_theta_min      2.50
_cell_volume                     2347.81(7)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            106511
_diffrn_reflns_theta_full        37.50
_diffrn_reflns_theta_max         37.50
_diffrn_reflns_theta_min         1.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  0.8706
_exptl_absorpt_correction_T_min  0.5826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.923
_refine_diff_density_min         -1.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         24484
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       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^)+(0.0446P)^2^+0.3682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                17417
_reflns_number_total             24484
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2603.cif
_cod_data_source_block           I
_cod_database_code               2218642
_cod_database_fobs_code          2218642