<i>catena</i>-Poly[[[(diethylenetriamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')copper(II)]-μ-cyanido-κ^2^<i>C</i>:<i>N</i>] perchlorate]
Corfield, Peter W. R.; Yang, Sylvia C.; Acta Crystallographica Section E 68 (2012) m872–m873; doi:10.1107/S1600536812023987

data_2235564
_publ_section_title
;
 <i>catena</i>-Poly[[[(diethylenetriamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')copper(II)]-\m-cyanido-\k^2^<i>C</i>:<i>N</i>]
 perchlorate]
;
_journal_coeditor_code           PK2408
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m872
_journal_page_last               m873
_journal_paper_doi               10.1107/S1600536812023987
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C N) (C4 H13 N3)] Cl O4'
_chemical_formula_moiety         'C5 H13 Cu N4 +, Cl O4 -'
_chemical_formula_structural     '(Cu(C4 H13 N3) (C N) ) (Cl O4)'
_chemical_formula_sum            'C5 H13 Cl Cu N4 O4'
_chemical_formula_weight         292.18
_chemical_melting_point          471(2)
_chemical_name_systematic
;
<i>catena</i>-Poly[[[(diethylenetriamine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')copper(II)]-\m-cyanido-
\k^2^<i>C</i>:<i>N</i>] perchlorate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   vecmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.109(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7767(8)
_cell_length_b                   21.5081(16)
_cell_length_c                   8.3635(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      52
_cell_measurement_theta_min      4
_cell_volume                     1075.2(2)
_computing_cell_refinement       'locally modified program (Corfield, 1972)'
_computing_data_collection       'locally modified program (Corfield, 1972)'
_computing_data_reduction
;
cell refinements and data reduction follow procedures in (Corfield <i>et
al.</i>,
1967) and (Corfield & Shore, 1973). Standard deviations of
intensities include
an ignorance factor (Busing & Levy, 1957<i>b</i>) set here to 0.06
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
;
local superposition program (Corfield, 1972)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Picker four-circle'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  'oriented graphite 200 reflection'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3044
_diffrn_reflns_theta_full        63.32
_diffrn_reflns_theta_max         63.32
_diffrn_reflns_theta_min         4.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    5.287
_exptl_absorpt_correction_T_max  0.697
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Busing & Levy, 1957<i>a</i>)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_meas      1.805
_exptl_crystal_density_method    ' flotation in chloroform/bromoform mixtures'
_exptl_crystal_description       plate
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.354
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0100P)^2^+1.1400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                1625
_reflns_number_total             1752
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2408.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235564
_cod_database_fobs_code          2235564