[Cu(C~8~H~16~N~4~O~2~)~0.5~{N(CN)~2~}]~<i>n~</i>, a novel ladder-like coordination polymer
Zhang, Bing; Kou, Hui-Zhong; He, Yi; Wang, Hong-Gen; Cui, Ai-Li; Acta Crystallographica Section C 60 (2004) m341–m342; doi:10.1107/S0108270104011011

data_2014252
_publ_section_title
;
 [Cu(C~8~H~16~N~4~O~2~)~0.5~{N(CN)~2~}]~<i>n~</i>, a novel ladder-like
 coordination polymer
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m341
_journal_page_last               m342
_journal_paper_doi               10.1107/S0108270104011011
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu2 (C8 H16 N4 O2) (C2 N3)2]'
_chemical_formula_moiety         'C12 H16 Cu2 N10 O2'
_chemical_formula_sum            'C12 H16 Cu2 N10 O2'
_chemical_formula_weight         459.42
_chemical_name_systematic
;
catena-poly[\m-dicyanamido-2':1\k^2^N^1^:N^5^-[[\m-N,N'-bis(3-
aminopropyl)oxamidato-\k^6^N,N',O:N'',N''',O']dicopper(II)]-\m-dicyanamido-
2:1'\k^2^N^1^:N^5^]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                88.794(2)
_cell_angle_beta                 84.323(2)
_cell_angle_gamma                88.052(2)
_cell_formula_units_Z            1
_cell_length_a                   6.7451(6)
_cell_length_b                   7.7744(7)
_cell_length_c                   8.0605(7)
_cell_measurement_reflns_used    1430
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.575
_cell_measurement_theta_min      5.079
_cell_volume                     420.30(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '15\\times15 microns'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2347
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.562
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.295
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0575P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                1268
_reflns_number_total             1457
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1157.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2014252
_cod_database_fobs_code          2014252