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_2241260
_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) (C2 N3)2 (C5 H9 N3)2]'
_chemical_formula_moiety         'C16 H18 Cu2 N12 O4'
_chemical_formula_sum            'C16 H18 Cu2 N12 O4'
_chemical_formula_weight         569.50
_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^](dicyanamido-\k<i>N</i>^1^)copper(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90.1120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6816(7)
_cell_length_b                   14.7236(11)
_cell_length_c                   7.4604(6)
_cell_measurement_reflns_used    87
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     1063.46(14)
_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, 2015)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_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  0.0611
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6331
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.104
_exptl_absorpt_coefficient_mu    2.054
_exptl_absorpt_correction_T_max  0.5034
_exptl_absorpt_correction_T_min  0.3399
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1998)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.424
_refine_ls_extinction_coef       0.022(2)
_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   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2374
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+1.0333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                2172
_reflns_number_total             2374
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2645sup1.cif
_cod_data_source_block           II
_cod_database_code               2241260
_shelx_hkl_checksum              27818
_shelx_res_checksum              80975
_shelxl_version_number           2014/6
_cod_database_fobs_code 2241260