Crystal structures of catena-(tris(μ-betaine-O,O')-manganese (II)) tetrachlorozincate and catena-(tris(μ-betaine-O,O')manganese (II)) tetrachlorocobaltate, [{(CH~3~)~3~NCH~2~COO}~3~Mn][MCl~4~] (M = Zn, Co)
Wiehl, L.; Schreuer, J.; Haussühl, E.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 77–79; doi:

data_8101926
_publ_section_title
;
Crystal structures of catena-(tris(\m-betaine-O,O')-manganese
(II)) tetrachlorozincate and catena-(tris(\m-betaine-O,O')manganese
(II)) tetrachlorocobaltate, [{(CH~3~)~3~NCH~2~COO}~3~Mn][MCl~4~] 
(M = Zn, Co)
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_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              77
_journal_page_last               79
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     '[((CH~3~)~3~NCH~2~COO)~3~Mn]ZnCl~4~'
_chemical_formula_sum            'C15 H33 Cl4 Mn N3 O6 Zn'
_chemical_formula_weight         613.55
_chemical_name_common
'catena-tri-\m-trimethylammonium-acetatomanganese tetrachlorozincate'
_chemical_name_systematic
; 
catena-(tris(\m-betaine-O,O')manganese(II)) tetrachlorozincate
;
_space_group_IT_number           147
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   12.7751(5)
_cell_length_b                   12.7751(5)
_cell_length_c                   9.0835(2)
_cell_measurement_reflns_used    21569
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      3.90
_cell_volume                     1283.84(8)
_computing_cell_refinement       'CrysAlis RED 1.171.27p11 beta'
_computing_data_collection       'CrysAlis CCD 1.171.26 beta'
_computing_data_reduction        'CrysAlis RED 1.171.27p11 beta'
_computing_molecular_graphics    'ATOMS 5.0 (Dowty, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur3 & Sapphire2 CCD'
_diffrn_measurement_method       phi/omega
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0089
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21569
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         3.90
_exptl_absorpt_coefficient_mu    1.875
_exptl_absorpt_correction_T_max  1.0648
_exptl_absorpt_correction_T_min  0.9409
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cleaved plate'
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.8030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                1845
_reflns_number_total             2068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1721.cff
_cod_data_source_block           BMZ
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.8030P] 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^)+(0.0413P)^2^+0.8030P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      P-3
_cod_original_formula_sum        'C15 H33 N3 O6 Mn1 Zn1 Cl4'
_cod_database_code               8101926