Synthesis, structure and light scattering properties of tetraalkylammonium metal isothiocyanate salts.
Savard, Didier; Leznoff, Daniel B.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14982–14991; doi:10.1039/c3dt50974e

data_7023194
_publ_section_title
;
 Synthesis, structure and light scattering properties of
 tetraalkylammonium metal isothiocyanate salts.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14982
_journal_page_last               14991
_journal_paper_doi               10.1039/c3dt50974e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C22 H48 Mn1 N10 S6'
_chemical_formula_sum            'C22 H48 Mn N10 S6'
_chemical_formula_weight         700.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.076(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5278(6)
_cell_length_b                   12.4262(6)
_cell_length_c                   12.5900(6)
_cell_measurement_reflns_used    6378
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      46.96
_cell_measurement_theta_min      3.15
_cell_volume                     1959.92(16)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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_temperature      293
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4293
_diffrn_reflns_theta_full        25.205
_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_min         2.292
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.7493
_exptl_absorpt_correction_T_min  0.5309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0799
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1442
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1993
_refine_ls_R_factor_gt           0.0948
_refine_ls_shift/su_max          0.0000637
_refine_ls_shift/su_mean         0.0000069
_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: 
 0.820 0.929 0.727 0.363 0.229 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1577
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0879
_reflns_limit_h_max              16
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                1559
_reflns_number_total             4293
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0891
_oxford_refine_ls_scale          0.1783(9)
_oxford_reflns_number_all        4293
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            c3dt50974e.txt
_cod_data_source_block           C22H48MnN10S6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C22 H48 Mn1 N10 S6'
_cod_database_code               7023194