Crystal structures of μ-oxalato-bis[azido(histamine)copper(II)] and μ-oxalato-bis[(dicyanamido)(histamine)copper(II)]
Liu, Chen; Abboud, Khalil A.; Acta Crystallographica Section E 71 (2015) 1379–1383; doi:10.1107/S2056989015019908

data_2241259
_publ_section_title
;
 Crystal structures of \m-oxalato-bis[azido(histamine)copper(II)] and
 \m-oxalato-bis[(dicyanamido)(histamine)copper(II)]
;
_journal_coeditor_code           ZL2645
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1379
_journal_page_last               1383
_journal_paper_doi               10.1107/S2056989015019908
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu2 (C2 O4) (N3)2 (C5 H9 N3)2]'
_chemical_formula_sum            'C12 H18 Cu2 N12 O4'
_chemical_formula_weight         521.46
_chemical_name_systematic
\m-Oxalato-\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^-bis[[4-(2-aminoethyl)-1<i>H</i>-imidazole-\k^2^<i>N</i>^3^,<i>N</i>^4^](azido-\k<i>N</i>^1^)copper(II)]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4419(7)
_cell_length_b                   7.4576(4)
_cell_length_c                   17.7662(9)
_cell_measurement_reflns_used    88
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     1780.96(16)
_computing_cell_refinement
;
SMART and SAINT (Bruker, 1998)
;
_computing_data_collection
;
SMART (Bruker, 1998)
;
_computing_data_reduction
;
SAINT (Bruker, 1998)
;
_computing_molecular_graphics
;
SHELXTL-Plus (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0609
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10138
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.293
_exptl_absorpt_coefficient_mu    2.442
_exptl_absorpt_correction_T_max  0.8353
_exptl_absorpt_correction_T_min  0.6818
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1998)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.255
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+1.2918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0695
_reflns_number_gt                1768
_reflns_number_total             2027
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2645sup1.cif
_cod_data_source_block           I
_cod_database_code               2241259
_cod_database_fobs_code          2241259
_shelx_hkl_checksum              93461
_shelx_res_checksum              48692
_shelxl_version_number           2014/6