Coordination polymers of transition metals derived from the in situ nucleophilic addition of alcohols to dicyanonitrosomethanide [C(CN)2(NO)]-
Mohd. R. Razali; Aron Urbatsch; Glen B. Deacon; Stuart R. Batten; Inorganica Chimica Acta 403 (2013) 120–126; doi:

data_1517618
_publ_section_title
;
 Coordination polymers of transition metals derived from the in situ
 nucleophilic addition of alcohols to dicyanonitrosomethanide
 [C(CN)2(NO)]-
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              120
_journal_page_last               126
_journal_volume                  403
_journal_year                    2013
_chemical_formula_moiety         '2(C18 H16 N8 Ni O4),2(C1.5 H3.5 N0.5 O0.5)'
_chemical_formula_sum            'C19.5 H19.5 N8.5 Ni O4.5'
_chemical_formula_weight         503.65
_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                92.24(3)
_cell_angle_beta                 96.77(3)
_cell_angle_gamma                115.10(3)
_cell_formula_units_Z            2
_cell_length_a                   10.975(2)
_cell_length_b                   11.641(2)
_cell_length_c                   13.659(3)
_cell_measurement_reflns_used    20182
_cell_measurement_temperature    123.00(18)
_cell_measurement_theta_max      22.95
_cell_measurement_theta_min      2.316
_cell_volume                     1561.5(7)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123.00(18)
_diffrn_detector_area_resol_mean 10.3389
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20166
_diffrn_reflns_theta_full        23.58
_diffrn_reflns_theta_max         23.58
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.93036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.495
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4528
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0613
_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^)+(0.1266P)^2^+1.1968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.1979
_reflns_number_gt                3462
_reflns_number_total             4528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-403-120-126-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1561.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C19.50 H19.50 N8.50 Ni O4.50'
_cod_database_code               1517618