Syntheses, structures and magnetism of α-Mn(dca)2, [Mn(dca)2(H2O)2]·H2O, [Mn(dca)2(C2H5OH)2]·(CH3)2CO, [Fe(dca)2(CH3OH)2] and [Mn(dca)2(L)2], where L = pyridine, CH3OH or DMF and dca− = dicyanamide, N(CN)2− †
Batten, Stuart R.; Jensen, Paul; Kepert, Cameron J.; Kurmoo, Mohamedally; Moubaraki, Boujemaa; Murray, Keith S.; Price, David J.; Journal of the Chemical Society, Dalton Transactions  (1999) 2987–; doi:10.1039/a903487k

data_7027513
_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
;
 Syntheses, structures and magnetism of \a-Mn(dca)2,
 [Mn(dca)2(H2O)2]&#x00B7;H2O, [Mn(dca)2(C2H5OH)2]&#x00B7;(CH3)2CO,
 [Fe(dca)2(CH3OH)2] and [Mn(dca)2(L)2], where L&#x2005;=&#x2005;pyridine,
 CH3OH or DMF and dca&#x2212;&#x2005;=&#x2005;dicyanamide,
 N(CN)2&#x2212;&#x200A;&#x2020;
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_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2987
_journal_paper_doi               10.1039/a903487k
_journal_year                    1999
_chemical_compound_source
;
 'metathesis and recrystallisation in an ethanol and acetone mixture' 
;
_chemical_formula_moiety         'C8 H12 Mn N6 O2, C3 H6 O'
_chemical_formula_sum            'C11 H18 Mn N6 O3'
_chemical_formula_weight         337.25
_chemical_name_systematic
;
 manganese bis(dicyanamide) diethanolate acetone solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.918(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.316(1)
_cell_length_b                   11.358(1)
_cell_length_c                   12.488(1)
_cell_measurement_reflns_used    3827
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.55
_cell_volume                     1593.4(2)
_computing_cell_refinement       'HKL (Otwinowski & Minor, 1996)'
_computing_data_collection       'XPRESS (MAC Science, 1989)'
_computing_data_reduction        'HKL (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    XPMA/ZORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_environment
;
 'In thin film of perfluorpolyether oil on mohair fibre' 
;
_diffrn_ambient_temperature      150(2)
_diffrn_crystal_treatment        'Flash cooled in nitrogen stream'
_diffrn_detector                 'Eu/Ba image plate'
_diffrn_measurement_device       'Enraf-Nonius DIP2000 diffractometer'
_diffrn_measurement_method       'Ninety 2-degree oscillations in phi'
_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  0.026
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5757
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  1.0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Transparent blocks'
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.445
_refine_ls_goodness_of_fit_obs   1.446
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.445
_refine_ls_restrained_S_obs      1.446
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_obs          0.0433
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+3.0333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0855
_refine_ls_wR_factor_obs         0.0854
_reflns_number_observed          1562
_reflns_number_total             1567
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903487ksup1.cif
_cod_data_source_block           mndca2etoh2me2co
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+3.0333P] 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^)+(0.0000P)^2^+3.0333P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7027513