Bis(acetonitrile-κ<i>N</i>)diaquabis(perchlorato-κ<i>O</i>)copper(II)
Tafeenko, Viktor A.; Gurskiy, Stanislav I.; Aslanov, Leonid A.; Acta Crystallographica Section E 67 (2011) m1125–m1126; doi:10.1107/S1600536811027309

data_2231079
_publ_section_title
;
 Bis(acetonitrile-\k<i>N</i>)diaquabis(perchlorato-\k<i>O</i>)copper(II)
;
_journal_coeditor_code           FI2110
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1125
_journal_page_last               m1126
_journal_paper_doi               10.1107/S1600536811027309
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (Cl O4)2 (C2 H3 N)2 (H2 O)2]'
_chemical_formula_moiety         'C4 H10 Cl2 Cu N2 O10'
_chemical_formula_sum            'C4 H10 Cl2 Cu N2 O10'
_chemical_formula_weight         380.59
_chemical_melting_point          422
_chemical_name_systematic
;
Bis(acetonitrile-\k<i>N</i>)diaquabis(perchlorato-\k<i>O</i>)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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.82(2)
_cell_angle_beta                 76.860(10)
_cell_angle_gamma                77.120(10)
_cell_formula_units_Z            1
_cell_length_a                   5.5810(10)
_cell_length_b                   7.244(2)
_cell_length_c                   8.733(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      11
_cell_volume                     334.14(14)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD-4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56085
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2518
_diffrn_reflns_theta_full        19.97
_diffrn_reflns_theta_max         19.97
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             191
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .08
_refine_diff_density_max         0.696
_refine_diff_density_min         -1.092
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1259
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1161P)^2^+0.4339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.1923
_reflns_number_gt                1020
_reflns_number_total             1259
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            fi2110.cif
_cod_data_source_block           I
_cod_original_cell_volume        334.10(10)
_cod_database_code               2231079
_cod_database_fobs_code          2231079