First examples of two ferromagnetic end-to-end cyanate bridged 1D linear coordination polymers of nickel(II) containing an unsymmetrical diamine.
Choubey, Somnath; Bhar, Kishalay; Chattopadhyay, Soumi; Hazra, Arpan; Maji, Tapas Kumar; Ribas, Joan; Ghosh, Barindra Kumar; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11551–11554; doi:10.1039/c2dt30429e

data_7020118
_publ_section_title
;
 First examples of two ferromagnetic end-to-end cyanate bridged 1D linear
 coordination polymers of nickel(II) containing an unsymmetrical diamine.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11551
_journal_page_last               11554
_journal_paper_doi               10.1039/c2dt30429e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C9 H24 Cl N5 Ni O5'
_chemical_formula_weight         376.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 118.238(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.315(5)
_cell_length_b                   6.425(5)
_cell_length_c                   8.559(5)
_cell_measurement_reflns_used    132
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.22
_cell_volume                     790.4(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6708
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    1.424
_exptl_absorpt_correction_T_max  0.9322
_exptl_absorpt_correction_T_min  0.8707
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.903
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.42(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1929
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0880P)^2^+4.2672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                1883
_reflns_number_total             1929
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt30429e.txt
_cod_data_source_block           BNi8a
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7020118