An azide-bridged copper(II) complex: poly[piperazine-1,4-dium [tetra-μ~3~-azido-κ^12^<i>N</i>^1^:<i>N</i>^1^:<i>N</i>^1^-hexa-μ~2~-azido-κ^12^<i>N</i>^1^:<i>N</i>^1^-di-μ~2~-azido-κ^4^<i>N</i>^1^:<i>N</i>^3^-pentacopper(II)] tetrahydrate]
Liu, Hou-Ting; Lu, Jing; Acta Crystallographica Section C 70 (2014) 1083–1087; doi:10.1107/S2053229614022190

data_2019710
_publ_section_title
;
 An azide-bridged copper(II) complex: poly[piperazine-1,4-dium
 [tetra-\m~3~-azido-\k^12^<i>N</i>^1^:<i>N</i>^1^:<i>N</i>^1^-hexa-\m~2~-azido-\k^12^<i>N</i>^1^:<i>N</i>^1^-di-\m~2~-azido-\k^4^<i>N</i>^1^:<i>N</i>^3^-pentacopper(II)]
 tetrahydrate]
;
_journal_coeditor_code           WQ3076
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1083
_journal_page_last               1087
_journal_paper_doi               10.1107/S2053229614022190
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C4 H12 N2) [Cu5 (N3)12] , 4H2 O'
_chemical_formula_moiety         'C4 H12 N2 2+, Cu5 N36 2-, 4(H2 O)'
_chemical_formula_sum            'C4 H20 Cu5 N38 O4'
_chemical_formula_weight         982.28
_chemical_name_systematic
;Poly[piperazine-1,4-dium
[tetra-\m~3~-azido-\k^12^<i>N</i>^1^:<i>N</i>^1^:<i>N</i>^1^-hexa-\m~2~-azido-\k^12^<i>N</i>^1^:<i>N</i>^1^-di-\m~2~-azido-\k^4^<i>N</i>^1^:<i>N</i>^3^-pentacopper(II)] tetrahydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.343(3)
_cell_length_b                   5.7477(11)
_cell_length_c                   16.812(3)
_cell_measurement_reflns_used    2772
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.72
_cell_volume                     1578.9(5)
_computing_cell_refinement
;
SMART (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7506
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    3.399
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_correction_T_min  0.5218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2772
_refine_ls_number_restraints     522
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0265P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                2080
_reflns_number_total             2772
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3076sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019710.cif.'
_cod_original_cell_volume        1579.0(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2019710
_cod_database_fobs_code          2019710