Structural isomers of M(dca)2 molecule-based magnets. Crystal structure of tetrahedrally coordinated sheet-like β-Zn(dca)2 and β-Co/Zn(dca)2, and the octahedrally coordinated rutile-like α-Co(dca)2, where dca‒ = dicyanamide, N(CN)2−, and magnetism of β-Co(dca)2
Jensen, Paul; Batten, Stuart R.; Fallon, Gary D.; Moubaraki, Boujemaa; Murray, Keith S.; Price, David J.; Chemical Communications  (1999) 177–; doi:10.1039/a808777f

data_7115196
_publ_contact_author
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    Prof. K.S. Murray
    Department of Chemistry
    Monash University
    Clayton, Vic. 3168
    AUSTRALIA
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_publ_section_title
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 Structural isomers of M(dca)2 molecule-based magnets. Crystal structure
 of tetrahedrally coordinated sheet-like \b-Zn(dca)2 and \b-Co/Zn(dca)2,
 and the octahedrally coordinated rutile-like \a-Co(dca)2, where dca-- =
 dicyanamide, N(CN)2&#x2212;, and magnetism of \b-Co(dca)2
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_journal_issue                   2
_journal_name_full               'Chemical Communications'
_journal_page_first              177
_journal_paper_doi               10.1039/a808777f
_journal_year                    1999
_chemical_formula_sum            'C4 N6 Zn'
_chemical_formula_weight         197.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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            4
_cell_length_a                   7.5526(3)
_cell_length_b                   12.2167(8)
_cell_length_c                   7.5882(4)
_cell_measurement_temperature    293(2)
_cell_volume                     700.15(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.483
_diffrn_measured_fraction_theta_max 0.483
_diffrn_measurement_device       'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'omega scans with profile  analysis''
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2534
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    3.441
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+0.5258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                512
_reflns_number_total             567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            808777f.txt
_cod_data_source_block           betaZn(dca)2(293K)
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+0.5258P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+0.5258P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      'C m c m    '
_cod_database_code               7115196