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#$Date: 2019-11-17 12:57:04 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229999 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/54/7045438.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_7045438
loop_
_publ_author_name
'Garcia-Cirera, Beltzane'
'Costa, Ramon'
'Moreira, Ibério de P R'
'Font-Bardia, Mercè'
'Corbella, Montserrat'
_publ_section_title
;
 A 2D rhomboidal system of manganese(ii)
 [Mn(3-MeC₆H₄COO)₂(H₂O)₂]ₙ
 with spin canting: rationalization of the magnetic exchange.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3717
_journal_page_last               3724
_journal_paper_doi               10.1039/c7dt04380e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C16 H18 Mn O6'
_chemical_formula_sum            'C16 H18 Mn O6'
_chemical_formula_weight         361.24
_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-2012
_audit_update_record
;
2018-01-12 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.608(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.057(2)
_cell_length_b                   6.8909(9)
_cell_length_c                   7.2259(10)
_cell_measurement_reflns_used    32.21
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.55
_cell_volume                     796.94(18)
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    ORTEP
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'phi end omega scan'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'high brillance Incoatec microfocus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7103
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.714
_diffrn_reflns_theta_min         2.545
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       prism
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1361
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0425
_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)+(0.0544P)²+0.9851P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1084
_reflns_number_total             1361
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04380e2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7045438.cif.'
_cod_original_cell_volume        796.94(19)
_cod_database_code               7045438
_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.
;
_shelxl_version_number           2012-9
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_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.0000 0.5000 0.0192(2) Uani 1 2 d S U P . .
O1 O 0.55968(14) 0.4195(3) 0.7515(3) 0.0203(5) Uani 1 1 d . U . . .
O2 O 0.43776(14) 0.2806(3) 0.5052(3) 0.0223(5) Uani 1 1 d . U . . .
H2A H 0.435(3) 0.351(6) 0.410(6) 0.043(12) Uiso 1 1 d . . . . .
H2B H 0.474(3) 0.350(7) 0.586(7) 0.065 Uiso 1 1 d . U . . .
O3 O 0.60204(13) 0.1238(3) 0.6776(3) 0.0239(5) Uani 1 1 d . U . . .
C1 C 0.61741(19) 0.2920(5) 0.7363(4) 0.0188(7) Uani 1 1 d . U . . .
C2B C 0.713(3) 0.312(5) 0.792(9) 0.0221(11) Uani 0.140(8) 1 d D U P A 2
C3B C 0.769(2) 0.159(6) 0.791(8) 0.0281(12) Uani 0.140(8) 1 d D U P A 2
H3B H 0.7486 0.0329 0.7595 0.034 Uiso 0.140(8) 1 calc R U P A 2
C4B C 0.738(2) 0.503(6) 0.820(8) 0.0294(12) Uani 0.140(8) 1 d D U P A 2
H4B H 0.6989 0.6073 0.8072 0.035 Uiso 0.140(8) 1 calc R U P A 2
C5B C 0.8535(19) 0.189(5) 0.836(5) 0.0324(11) Uani 0.140(8) 1 d D U P A 2
H5B H 0.8928 0.0856 0.8488 0.039 Uiso 0.140(8) 1 calc R U P A 2
C6B C 0.875(2) 0.379(5) 0.859(6) 0.0371(12) Uani 0.140(8) 1 d D U P A 2
H6B H 0.9336 0.4069 0.8698 0.045 Uiso 0.140(8) 1 calc R U P A 2
C7B C 0.823(2) 0.535(4) 0.868(6) 0.0364(12) Uani 0.140(8) 1 d D U P A 2
C0AA C 0.855(2) 0.738(4) 0.895(7) 0.077(13) Uani 0.140(8) 1 d D U P A 2
H0AA H 0.8459 0.8100 0.7779 0.115 Uiso 0.140(8) 1 calc R U P A 2
H0AB H 0.9151 0.7347 0.9330 0.115 Uiso 0.140(8) 1 calc R U P A 2
H0AC H 0.8255 0.8028 0.9910 0.115 Uiso 0.140(8) 1 calc R U P A 2
C7A C 0.8046(3) 0.6064(8) 0.8728(8) 0.0364(12) Uani 0.860(8) 1 d D U P A 1
H7A H 0.8172 0.7386 0.8995 0.044 Uiso 0.860(8) 1 calc R U P A 1
C6A C 0.8678(3) 0.4716(9) 0.8737(7) 0.0371(12) Uani 0.860(8) 1 d D U P A 1
H6A H 0.9239 0.5123 0.9024 0.045 Uiso 0.860(8) 1 calc R U P A 1
C5A C 0.8517(3) 0.2778(10) 0.8337(7) 0.0324(11) Uani 0.860(8) 1 d D U P A 1
C3A C 0.7688(3) 0.2223(8) 0.7875(10) 0.0281(12) Uani 0.860(8) 1 d D U P A 1
H3A H 0.7565 0.0908 0.7568 0.034 Uiso 0.860(8) 1 calc R U P A 1
C4A C 0.7226(3) 0.5490(8) 0.8331(10) 0.0294(12) Uani 0.860(8) 1 d D U P A 1
H4A H 0.6786 0.6406 0.8379 0.035 Uiso 0.860(8) 1 calc R U P A 1
C2A C 0.7046(4) 0.3560(8) 0.7858(13) 0.0221(11) Uani 0.860(8) 1 d D U P A 1
C8 C 0.9211(3) 0.1271(8) 0.8481(7) 0.0464(14) Uani 0.860(8) 1 d D U P A 1
H8A H 0.9736 0.1876 0.8182 0.070 Uiso 0.860(8) 1 calc R U P A 1
H8B H 0.9069 0.0213 0.7607 0.070 Uiso 0.860(8) 1 calc R U P A 1
H8C H 0.9275 0.0754 0.9748 0.070 Uiso 0.860(8) 1 calc R U P A 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'
Mn Mn 0.3368 0.7283 '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'
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
O3 Mn1 O3 180.0 3_656 .
O3 Mn1 O1 88.51(8) 3_656 4_565
O3 Mn1 O1 91.49(8) . 4_565
O3 Mn1 O1 91.49(8) 3_656 2_646
O3 Mn1 O1 88.51(8) . 2_646
O1 Mn1 O1 180.00(10) 4_565 2_646
O3 Mn1 O2 88.08(9) 3_656 3_656
O3 Mn1 O2 91.92(9) . 3_656
O1 Mn1 O2 88.79(9) 4_565 3_656
O1 Mn1 O2 91.21(9) 2_646 3_656
O3 Mn1 O2 91.92(9) 3_656 .
O3 Mn1 O2 88.08(9) . .
O1 Mn1 O2 91.21(9) 4_565 .
O1 Mn1 O2 88.79(9) 2_646 .
O2 Mn1 O2 180.0 3_656 .
C1 O1 Mn1 127.77(18) . 2_656
C1 O3 Mn1 133.0(2) . .
O3 C1 O1 122.4(3) . .
O3 C1 C2A 120.9(3) . .
O1 C1 C2A 116.6(3) . .
O3 C1 C2B 109.4(14) . .
O1 C1 C2B 128.1(14) . .
C3B C2B C4B 123(4) . .
C3B C2B C1 124(3) . .
C4B C2B C1 113(3) . .
C2B C3B C5B 121(4) . .
C2B C4B C7B 117(3) . .
C6B C5B C3B 114(3) . .
C5B C6B C7B 127(3) . .
C6B C7B C4B 117(3) . .
C6B C7B C0AA 122(3) . .
C4B C7B C0AA 120(3) . .
C6A C7A C4A 119.9(4) . .
C7A C6A C5A 121.6(4) . .
C6A C5A C3A 118.1(4) . .
C6A C5A C8 121.4(5) . .
C3A C5A C8 120.5(5) . .
C2A C3A C5A 121.0(5) . .
C7A C4A C2A 119.8(5) . .
C3A C2A C4A 119.5(5) . .
C3A C2A C1 119.6(5) . .
C4A C2A C1 120.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.173(2) 3_656
Mn1 O3 2.173(2) .
Mn1 O1 2.174(2) 4_565
Mn1 O1 2.174(2) 2_646
Mn1 O2 2.178(2) 3_656
Mn1 O2 2.178(2) .
O1 C1 1.288(4) .
O1 Mn1 2.174(2) 2_656
O3 C1 1.252(4) .
C1 C2A 1.483(7) .
C1 C2B 1.56(5) .
C2B C3B 1.380(17) .
C2B C4B 1.386(17) .
C3B C5B 1.39(2) .
C4B C7B 1.40(2) .
C5B C6B 1.37(2) .
C6B C7B 1.37(2) .
C7B C0AA 1.50(2) .
C7A C6A 1.376(7) .
C7A C4A 1.382(6) .
C6A C5A 1.386(8) .
C5A C3A 1.399(7) .
C5A C8 1.521(7) .
C3A C2A 1.382(6) .
C4A C2A 1.398(6) .
