Poly[aquadi-μ~3~-dicyanamido-di-μ~2~-dicyanamido-dicopper(II)]
Kožíšek, Jozef; Díaz, Jesús García; Albor, Atzimba García; Acta Crystallographica Section E 63 (2007) i125–i126; doi:10.1107/S1600536807015917

data_2213528
_publ_section_title
;
 Poly[aquadi-\m~3~-dicyanamido-di-\m~2~-dicyanamido-dicopper(II)]
;
_journal_coeditor_code           SA2040
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i125
_journal_page_last               i126
_journal_paper_doi               10.1107/S1600536807015917
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C2 N3)4 (H2 O)]'
_chemical_formula_moiety         'C8 H2 Cu2 N12 O1'
_chemical_formula_sum            'C8 H2 Cu2 N12 O'
_chemical_formula_weight         409.30
_chemical_name_systematic
;
Poly[aquadi-\m~3~-dicyanamido-di-\m~2~-dicyanamido-dicopper(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 100.199(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.8718(11)
_cell_length_b                   6.8726(3)
_cell_length_c                   8.8127(4)
_cell_measurement_reflns_used    29546
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      63.64
_cell_measurement_theta_min      2.95
_cell_volume                     1303.76(11)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Gemini R CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0042
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            57505
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         4.11
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.289
_exptl_absorpt_correction_T_max  0.8888
_exptl_absorpt_correction_T_min  0.3656
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Clark & Reid, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0169
_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^)+(0.021P)^2^+1.966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0475
_reflns_number_gt                1959
_reflns_number_total             1989
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sa2040.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C8 H2 Cu2 N12 O1'
_cod_database_code               2213528
_cod_database_fobs_code          2213528