#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/19/8101926.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8101926
loop_
_publ_author_name
'Wiehl, L.'
'Schreuer, J.'
'Haussühl, E.'
_publ_section_title
;
Crystal structures of catena-(tris(μ-betaine-O,O')-manganese
(II)) tetrachlorozincate and catena-(tris(μ-betaine-O,O')manganese
(II)) tetrachlorocobaltate, [{(CH₃)₃NCH₂COO}₃Mn][MCl₄] 
(M = Zn, Co)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für 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-μ-trimethylammonium-acetatomanganese tetrachlorozincate'
_chemical_name_systematic
; 
catena-(tris(μ-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/[σ²(Fo²)+(0.0413P)²+0.8030P] where P=(Fo²+2Fc²)/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
;
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 
;
_cod_original_sg_symbol_H-M      P-3
_cod_original_formula_sum        'C15 H33 N3 O6 Mn1 Zn1 Cl4'
_cod_database_code               8101926
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.0000 0.0000 0.0000 0.02735(15) Uani 1 1 a d S . .
Mn2 Mn 0.0000 0.0000 0.5000 0.02683(15) Uani 1 1 b d S . .
Zn3 Zn 0.6667 0.3333 0.21046(5) 0.05127(15) Uani 1 2 d d S . .
Cl1 Cl 0.6667 0.3333 -0.04106(10) 0.0481(2) Uani 1 2 d d S . .
Cl2 Cl 0.49438(7) 0.16468(7) 0.28096(8) 0.0738(2) Uani 1 6 g d . . .
O1 O 0.15974(12) 0.11735(12) 0.13074(14) 0.0373(3) Uani 1 6 g d . . .
O2 O 0.15400(11) 0.04975(11) 0.35920(14) 0.0335(3) Uani 1 6 g d . . .
N N 0.28577(15) 0.36362(14) 0.23734(17) 0.0387(4) Uani 1 6 g d . . .
C1 C 0.3641(3) 0.4753(2) 0.3248(3) 0.0595(7) Uani 1 6 g d . . .
H1A H 0.325(3) 0.466(3) 0.420(4) 0.085(11) Uiso 1 6 g d . . .
H1B H 0.371(3) 0.543(3) 0.268(3) 0.062(8) Uiso 1 6 g d . . .
H1C H 0.437(3) 0.481(3) 0.341(3) 0.065(9) Uiso 1 6 g d . . .
C2 C 0.1664(2) 0.3555(2) 0.2125(4) 0.0612(7) Uani 1 6 g d . . .
H2A H 0.130(4) 0.350(4) 0.309(5) 0.098(13) Uiso 1 6 g d . . .
H2B H 0.119(3) 0.284(3) 0.161(4) 0.075(10) Uiso 1 6 g d . . .
H2C H 0.181(3) 0.427(3) 0.159(3) 0.064(8) Uiso 1 6 g d . . .
C3 C 0.3466(3) 0.3746(2) 0.0934(3) 0.0576(6) Uani 1 6 g d . . .
H3A H 0.296(3) 0.307(3) 0.038(4) 0.073(9) Uiso 1 6 g d . . .
H3B H 0.420(3) 0.374(3) 0.113(4) 0.077(10) Uiso 1 6 g d . . .
H3C H 0.364(3) 0.452(3) 0.046(3) 0.066(8) Uiso 1 6 g d . . .
C4 C 0.2702(2) 0.25713(17) 0.3254(2) 0.0386(4) Uani 1 6 g d . . .
H4A H 0.240(2) 0.265(2) 0.418(3) 0.048(6) Uiso 1 6 g d . . .
H4B H 0.347(2) 0.266(2) 0.337(3) 0.049(7) Uiso 1 6 g d . . .
C5 C 0.18667(15) 0.13132(16) 0.26411(18) 0.0303(3) Uani 1 6 g d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O1 93.20(5) 3 2 ?
O1 Mn1 O1 86.80(5) 3 4 ?
O1 Mn1 O1 86.80(5) 2 4 ?
O1 Mn1 O1 180.0 3 6 ?
O1 Mn1 O1 86.80(5) 2 6 ?
O1 Mn1 O1 93.20(5) 4 6 ?
O1 Mn1 O1 86.80(5) 3 5 ?
O1 Mn1 O1 180.0 2 5 ?
O1 Mn1 O1 93.20(5) 4 5 ?
O1 Mn1 O1 93.20(5) 6 5 ?
O1 Mn1 O1 93.20(5) 3 . ?
O1 Mn1 O1 93.20(5) 2 . ?
O1 Mn1 O1 180.0 4 . ?
O1 Mn1 O1 86.80(5) 6 . ?
O1 Mn1 O1 86.80(5) 5 . ?
O2 Mn2 O2 88.48(5) . 3 ?
O2 Mn2 O2 88.48(5) . 2 ?
O2 Mn2 O2 88.48(5) 3 2 ?
O2 Mn2 O2 91.52(5) . 6_556 ?
O2 Mn2 O2 180.0 3 6_556 ?
O2 Mn2 O2 91.52(5) 2 6_556 ?
O2 Mn2 O2 180.0 . 4_556 ?
O2 Mn2 O2 91.52(5) 3 4_556 ?
O2 Mn2 O2 91.52(5) 2 4_556 ?
O2 Mn2 O2 88.48(5) 6_556 4_556 ?
O2 Mn2 O2 91.52(5) . 5_556 ?
O2 Mn2 O2 91.52(5) 3 5_556 ?
O2 Mn2 O2 180.0 2 5_556 ?
O2 Mn2 O2 88.48(5) 6_556 5_556 ?
O2 Mn2 O2 88.48(5) 4_556 5_556 ?
Cl2 Zn3 Cl2 112.37(2) 2_655 . ?
Cl2 Zn3 Cl2 112.37(2) 2_655 3_665 ?
Cl2 Zn3 Cl2 112.37(2) . 3_665 ?
Cl2 Zn3 Cl1 106.38(2) 2_655 . ?
Cl2 Zn3 Cl1 106.38(2) . . ?
Cl2 Zn3 Cl1 106.38(2) 3_665 . ?
C5 O1 Mn1 136.30(12) . . ?
C5 O2 Mn2 121.91(11) . . ?
C3 N C2 109.9(2) . . ?
C3 N C1 107.89(19) . . ?
C2 N C1 108.6(2) . . ?
C3 N C4 112.28(18) . . ?
C2 N C4 110.44(17) . . ?
C1 N C4 107.62(16) . . ?
N C1 H1A 107(2) . . ?
N C1 H1B 106.7(18) . . ?
H1A C1 H1B 113(3) . . ?
N C1 H1C 110(2) . . ?
H1A C1 H1C 108(3) . . ?
H1B C1 H1C 112(3) . . ?
N C2 H2A 107(2) . . ?
N C2 H2B 107(2) . . ?
H2A C2 H2B 109(3) . . ?
N C2 H2C 107.4(18) . . ?
H2A C2 H2C 112(3) . . ?
H2B C2 H2C 114(3) . . ?
N C3 H3A 108(2) . . ?
N C3 H3B 108(2) . . ?
H3A C3 H3B 109(3) . . ?
N C3 H3C 108.7(17) . . ?
H3A C3 H3C 114(3) . . ?
H3B C3 H3C 110(3) . . ?
N C4 C5 117.80(15) . . ?
N C4 H4A 104.3(15) . . ?
C5 C4 H4A 109.1(15) . . ?
N C4 H4B 107.0(16) . . ?
C5 C4 H4B 108.1(16) . . ?
H4A C4 H4B 110(2) . . ?
O1 C5 O2 126.64(17) . . ?
O1 C5 C4 120.27(15) . . ?
O2 C5 C4 113.07(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.1824(13) 3 ?
Mn1 O1 2.1824(13) 2 ?
Mn1 O1 2.1824(13) 4 ?
Mn1 O1 2.1824(13) 6 ?
Mn1 O1 2.1824(13) 5 ?
Mn1 O1 2.1824(13) . ?
Mn2 O2 2.1586(12) . ?
Mn2 O2 2.1586(12) 3 ?
Mn2 O2 2.1586(12) 2 ?
Mn2 O2 2.1587(12) 6_556 ?
Mn2 O2 2.1587(12) 4_556 ?
Mn2 O2 2.1587(12) 5_556 ?
Zn3 Cl2 2.2703(7) 2_655 ?
Zn3 Cl2 2.2703(7) . ?
Zn3 Cl2 2.2703(7) 3_665 ?
Zn3 Cl1 2.2847(10) . ?
O1 C5 1.248(2) . ?
O2 C5 1.253(2) . ?
N C3 1.491(3) . ?
N C2 1.493(3) . ?
N C1 1.497(3) . ?
N C4 1.503(2) . ?
C1 H1A 0.97(4) . ?
C1 H1B 0.98(3) . ?
C1 H1C 0.91(3) . ?
C2 H2A 0.98(4) . ?
C2 H2B 0.93(4) . ?
C2 H2C 0.97(3) . ?
C3 H3A 0.93(4) . ?
C3 H3B 0.96(3) . ?
C3 H3C 1.00(3) . ?
C4 C5 1.522(3) . ?
C4 H4A 0.95(3) . ?
C4 H4B 0.94(3) . ?
