Poly[1-ethyl-3-methylimidazolium [tri-μ-isothiocyanato-manganate(II)]]
Peppel, Tim; Köckerling, Martin; IUCrData 4 (2019) x191659–; doi:10.1107/S2414314619016596

data_1556638
_publ_section_title
;
 Poly[1-ethyl-3-methylimidazolium [tri-\m-isothiocyanato-manganate(II)]]
;
_journal_coeditor_code           RZ4036
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x191659
_journal_paper_doi               10.1107/S2414314619016596
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          '(C6 H11 N2)  [Mn (N C S)3]'
_chemical_formula_moiety         'C6 H11 N2 +, Mn C3 N3 S3 -'
_chemical_formula_sum            'C9 H11 Mn N5 S3'
_chemical_formula_weight         340.35
_chemical_name_systematic
;
Poly[1-ethyl-3-methylimidazolium [tri-\m-isothiocyanato-manganate(II)]]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'ciftab-2016 (M. K\"ockerling, 2016)'
_cell_angle_alpha                90
_cell_angle_beta                 116.1070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9355(5)
_cell_length_b                   17.0250(10)
_cell_length_c                   9.7743(6)
_cell_measurement_reflns_used    5662
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.7675
_cell_measurement_theta_min      2.5775
_cell_volume                     1484.66(15)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX X8 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20690
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.963
_diffrn_reflns_theta_min         2.393
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    none
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         5123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+0.2744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                4084
_reflns_number_total             5123
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz4036sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1484.7(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1556638
_shelx_estimated_absorpt_t_min   0.595
_shelx_estimated_absorpt_t_max   0.783
_shelx_hkl_checksum              74851
_shelx_res_checksum              88902
_shelxl_version_number           201.4
_cod_database_fobs_code 1556638