Infinite molecular tubes: structure and magnetism of M(dca)2(apym) [M = Co, Ni, apym = 2-aminopyrimidine, dca = dicyanamide, N(CN)2−]
Jensen, Paul; Batten, Stuart R.; Moubaraki, Boujemaa; Murray, Keith S.; Chemical Communications  (2000) 793–; doi:10.1039/a909067c

data_7110794
_publ_contact_author
;
    Prof. K.S. Murray
    Department of Chemistry
    Monash University
    Clayton, Vic. 3168
    AUSTRALIA
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_publ_section_title
;
 Infinite molecular tubes: structure and magnetism of M(dca)2(apym) [M =
 Co, Ni, apym = 2-aminopyrimidine, dca = dicyanamide, N(CN)2&#x2212;]
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              793
_journal_paper_doi               10.1039/a909067c
_journal_year                    2000
_chemical_formula_moiety         Ni(dca)2(apym)
_chemical_formula_sum            'C8 H5 N9 Ni'
_chemical_formula_weight         285.92
_chemical_name_systematic
; 
  nickel bis(dicyanamide) 2-amino-pyrimidine
;
_space_group_IT_number           135
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.0863(6)
_cell_length_b                   17.0863(6)
_cell_length_c                   7.3099(2)
_cell_measurement_temperature    297(2)
_cell_volume                     2134.06(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       Phi-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  0.113
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15738
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.815
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   Face-indexed
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0335P)^2^+2.6803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                1127
_reflns_number_total             1653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909067csup1.cif
_cod_data_source_block           Nidca2apym
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P4(2)/mbc
_cod_database_code               7110794