Poly[diamminedi-μ~3~-dicyanamido-copper(II)]
Díaz, Jesús García; Albor, Atzimba García; Jaime, Espino Valencia; Vrábel, Viktor; Kožíšek, Jozef; Acta Crystallographica Section E 68 (2012) i89–i90; doi:10.1107/S1600536812045382

data_2236966
_publ_section_title
;
 Poly[diamminedi-\m~3~-dicyanamido-copper(II)]
;
_journal_coeditor_code           LR2087
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i89
_journal_page_last               i90
_journal_paper_doi               10.1107/S1600536812045382
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C2 N3)2 (N H3)2]'
_chemical_formula_moiety         'C4 H6 Cu N8'
_chemical_formula_sum            'C4 H6 Cu N8'
_chemical_formula_weight         229.72
_chemical_name_systematic
;
Poly[diamminedi-\m~3~-dicyanamido-copper(II)]
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.782(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1310(2)
_cell_length_b                   9.6301(2)
_cell_length_c                   7.2162(2)
_cell_measurement_reflns_used    15460
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.2836
_cell_measurement_theta_min      3.7338
_cell_volume                     453.47(2)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.4340
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD'
_diffrn_measurement_method       '\w and \f 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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0044
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19836
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.74
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.376
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2010), based on expressions derived
by
Clark & Reid (1995)]
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             230
_exptl_crystal_size_max          0.5215
_exptl_crystal_size_mid          0.3168
_exptl_crystal_size_min          0.1680
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+0.1130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                1019
_reflns_number_total             1126
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lr2087.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236966
_cod_database_fobs_code          2236966