Cation Templation of Anionic Metal Dicyanamide Networks
Patricia M. van der Werff; Stuart R. Batten; Paul Jensen; Boujemaa Moubaraki; Keith S. Murray; Inorganic Chemistry 40 (2001) 1718–1722; doi:10.1021/ic000978x

data_4319467
_publ_contact_author
;
     Prof. K.S. Murray
     Department of Chemistry
     PO Box 23
     Monash University 3800
     AUSTRALIA
;
_publ_contact_author_email       'Keith.S.Murray@sci.monash.edu.au '
_publ_contact_author_fax         ' +61 3 9905 4597 '
_publ_contact_author_phone       ' +61 3 9905 4512 '
_publ_section_title
;
 Cation Templation of Anionic Metal Dicyanamide Networks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1718
_journal_page_last               1722
_journal_paper_doi               10.1021/ic000978x
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         (MePh3P)(Mn(dca)3)
_chemical_formula_sum            'C25 H18 Mn N9 P'
_chemical_formula_weight         530.39
_chemical_name_common            (MePh3P)(Mn(dca)3)
_chemical_name_systematic
;
  methyltriphenylphosphonium manganese(II) tris(dicyanamide)

;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   13.9593(3)
_cell_length_b                   17.2000(2)
_cell_length_c                   20.8587(5)
_cell_measurement_temperature    123(2)
_cell_volume                     5008.17(17)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_method       '\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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36163
_diffrn_reflns_theta_full        31.49
_diffrn_reflns_theta_max         31.49
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.9129
_exptl_absorpt_correction_T_min  0.8473
_exptl_absorpt_correction_type   face-indexed
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         15747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                10697
_reflns_number_total             15747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000978x_3.cif
_cod_data_source_block           MePh3PMndca3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4319467