Combined magnetic and single-crystal X-ray structural study of the linear chain antiferromagnet [(CH3)4N][MnCl3] under varying pressure.
Tancharakorn, Somchai; Fabbiani, Francesca P A; Allan, David R; Kamenev, Konstantin V; Robertson, Neil; Journal of the American Chemical Society 128 (2006) 9205–9210; doi:10.1021/ja061923i

data_4101311
_publ_section_title
;
 Combined magnetic and single-crystal X-ray structural study of the
 linear chain antiferromagnet [(CH3)4N][MnCl3] under varying pressure.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9205
_journal_page_last               9210
_journal_paper_doi               10.1021/ja061923i
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         '[(CH4)3N] [MnCl3]'
_chemical_formula_sum            'C4 H12 Cl3 Mn N'
_chemical_formula_weight         235.44
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_audit_creation_date             06-03-08
_audit_creation_method           CRYSTALS_ver_12.24
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.0215(6)
_cell_length_b                   9.0215(6)
_cell_length_c                   6.4395(10)
_cell_measurement_reflns_used    742
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      4
_cell_volume                     453.88(8)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_pressure         680000
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.865
_diffrn_measured_fraction_theta_max 0.776
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.6984
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1552
_diffrn_reflns_theta_full        20.815
_diffrn_reflns_theta_max         26.348
_diffrn_reflns_theta_min         4.101
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.256
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SHADE (Parsons, 2004)
 SADABS (Siemens, 1996) 
 The following data are from Sadabs:
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       block
_exptl_crystal_F_000             214
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.44
_refine_ls_extinction_coef       313.961
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.1506
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         191
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.000671
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.857E-01 8.32 -2.19 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0715
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0590
_reflns_limit_h_max              0
_reflns_limit_h_min              -6
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                191
_reflns_number_total             252
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ja061923isi20060329_052049.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 63/m '
_cod_original_formula_sum        'C4 H12 Cl3 Mn1 N1'
_cod_database_code               4101311