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_7115194
_publ_contact_author
;
    Prof. K.S. Murray
    Department of Chemistry
    Monash University
    Clayton, Vic. 3168
    AUSTRALIA
;
_publ_section_title
;
 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
;
_journal_issue                   2
_journal_name_full               'Chemical Communications'
_journal_page_first              177
_journal_paper_doi               10.1039/a808777f
_journal_year                    1999
_chemical_formula_moiety         'C4 N6 Zn '
_chemical_formula_sum            'C4 N6 Zn'
_chemical_formula_weight         197.46
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             'Tue Oct 13 13:23:36 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6060(3)
_cell_length_b                   7.5844(3)
_cell_length_c                   11.8422(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     683.14(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      123.2
_diffrn_measurement_device       'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9157
_diffrn_reflns_theta_max         28.22
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.528
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_description       tabular
_exptl_crystal_F_000             384.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         700
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0225
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0226
_reflns_number_observed          700
_reflns_number_total             1019
_reflns_observed_criterion       3.00
_cod_data_source_file            808777f.txt
_cod_data_source_block           betaZn(dca)2(123K)
_cod_original_cell_volume        683.14(8)
_cod_original_sg_symbol_H-M      'P n m a    '
_cod_original_formula_sum        'C4 N6 Zn '
_cod_database_code               7115194