#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/59/2105984.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2105984
loop_
_publ_author_name
'Lamberts, Kevin'
'Möller, Andreas'
'Englert, Ulli'
_publ_section_title
;
 Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain
 polymers
;
_journal_coeditor_code           GP5078
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              989
_journal_page_last               998
_journal_paper_doi               10.1107/S2052520614021398
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C6 H18 Mn N2 O6, 2(Br), 2(H2 O)'
_chemical_formula_sum            'C6 H22 Br2 Mn N2 O8'
_chemical_formula_weight         465.01
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 102.450(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.7592(6)
_cell_length_b                   19.571(2)
_cell_length_c                   9.1998(11)
_cell_measurement_temperature    100(2)
_cell_volume                     836.74(17)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12568
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.783
_diffrn_reflns_theta_min         2.495
_exptl_absorpt_coefficient_mu    5.594
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_description       needle
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2500
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0288
_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/[σ²(Fo²)+(0.0250P)²+0.5000P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                2207
_reflns_number_total             2500
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            gp5078sup1.cif
_cod_data_source_block           9
_cod_original_cell_volume        836.72(18)
_cod_database_code               2105984
_cod_database_fobs_code          2105984
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.285
_shelx_estimated_absorpt_t_max   0.696
_shelxl_version_number           20.13
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Br Br1 1.15542(5) 0.74336(2) 0.50714(2) 0.01593(7) Uani d 1
Mn Mn1 0.5000 0.5000 0.5000 0.00944(10) Uani d 1
O O1 0.8292(3) 0.56913(7) 0.46041(16) 0.0115(3) Uani d 1
O O2 1.2030(3) 0.56632(7) 0.34946(16) 0.0126(3) Uani d 1
C C1 0.9536(4) 0.58471(10) 0.3589(2) 0.0107(4) Uani d 1
C C2 0.7976(4) 0.63027(11) 0.2311(2) 0.0133(4) Uani d 1
H H2 0.9384 0.6632 0.2038 0.016 Uiso calc 1
C C3 0.6662(5) 0.58766(12) 0.0954(2) 0.0208(5) Uani d 1
H H3A 0.5347 0.5538 0.1226 0.031 Uiso calc 1
H H3B 0.8194 0.5642 0.0590 0.031 Uiso calc 1
H H3C 0.5597 0.6175 0.0170 0.031 Uiso calc 1
N N1 0.5703(4) 0.66897(9) 0.2837(2) 0.0126(3) Uani d 1
H H1A 0.475(5) 0.6959(11) 0.212(2) 0.015 Uiso d 1
H H1B 0.651(5) 0.6954(11) 0.361(2) 0.015 Uiso d 1
H H1C 0.445(5) 0.6410(11) 0.312(3) 0.015 Uiso d 1
O O1W 0.4823(3) 0.55852(8) 0.69944(18) 0.0166(3) Uani d 1
H H3D 0.351(5) 0.5763(13) 0.714(3) 0.020 Uiso d 1
H H3E 0.610(5) 0.5800(13) 0.718(3) 0.020 Uiso d 1
O O2W 0.9919(4) 0.63300(9) 0.75833(19) 0.0207(4) Uani d 1
H H4A 0.984(6) 0.6528(14) 0.688(3) 0.025 Uiso d 1
H H4B 1.048(6) 0.6569(14) 0.820(3) 0.025 Uiso d 1
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'
Br Br -0.2901 2.4595 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Mn1 O1 3_666 . 180.00(6)
O1 Mn1 O1W 3_666 3_666 88.50(6)
O1 Mn1 O1W . 3_666 91.50(6)
O1 Mn1 O1W 3_666 . 91.50(6)
O1 Mn1 O1W . . 88.50(6)
O1W Mn1 O1W 3_666 . 180.0
O1 Mn1 O2 3_666 1_455 94.90(5)
O1 Mn1 O2 . 1_455 85.10(5)
O1W Mn1 O2 3_666 1_455 85.16(6)
O1W Mn1 O2 . 1_455 94.84(6)
O1 Mn1 O2 3_666 3_766 85.10(5)
O1 Mn1 O2 . 3_766 94.90(5)
O1W Mn1 O2 3_666 3_766 94.84(6)
O1W Mn1 O2 . 3_766 85.16(6)
O2 Mn1 O2 1_455 3_766 180.0
C1 O1 Mn1 . . 139.35(13)
C1 O2 Mn1 . 1_655 128.09(13)
O1 C1 O2 . . 126.02(19)
O1 C1 C2 . . 119.12(17)
O2 C1 C2 . . 114.86(17)
N1 C2 C3 . . 110.36(17)
N1 C2 C1 . . 108.25(16)
C3 C2 C1 . . 110.88(17)
N1 C2 H2 . . 109.1
C3 C2 H2 . . 109.1
C1 C2 H2 . . 109.1
C2 C3 H3A . . 109.5
C2 C3 H3B . . 109.5
H3A C3 H3B . . 109.5
C2 C3 H3C . . 109.5
H3A C3 H3C . . 109.5
H3B C3 H3C . . 109.5
C2 N1 H1A . . 110.6(16)
C2 N1 H1B . . 109.5(16)
H1A N1 H1B . . 108(2)
C2 N1 H1C . . 111.1(16)
H1A N1 H1C . . 108(2)
H1B N1 H1C . . 109(2)
Mn1 O1W H3D . . 125(2)
Mn1 O1W H3E . . 109(2)
H3D O1W H3E . . 112(3)
H4A O2W H4B . . 106(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mn1 O1 3_666 2.1595(14)
Mn1 O1 . 2.1595(14)
Mn1 O1W 3_666 2.1799(16)
Mn1 O1W . 2.1799(16)
Mn1 O2 1_455 2.1811(14)
Mn1 O2 3_766 2.1811(14)
O1 C1 . 1.247(2)
O2 C1 . 1.261(2)
O2 Mn1 1_655 2.1811(14)
C1 C2 . 1.534(3)
C2 N1 . 1.485(3)
C2 C3 . 1.519(3)
C2 H2 . 1.0000
C3 H3A . 0.9800
C3 H3B . 0.9800
C3 H3C . 0.9800
N1 H1A . 0.890(17)
N1 H1B . 0.899(17)
N1 H1C . 0.886(17)
O1W H3D . 0.752(19)
O1W H3E . 0.73(2)
O2W H4A . 0.75(2)
O2W H4B . 0.74(2)
