A 2D rhomboidal system of manganese(ii) [Mn(3-MeC<sub>6</sub>H<sub>4</sub>COO)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]<sub>n</sub> with spin canting: rationalization of the magnetic exchange.
Garcia-Cirera, Beltzane; Costa, Ramon; Moreira, Ibério de P R; Font-Bardia, Mercè; Corbella, Montserrat; Dalton transactions (Cambridge, England : 2003) 47 (2018) 3717–3724; doi:10.1039/c7dt04380e

data_7045438
_publ_section_title
;
 A 2D rhomboidal system of manganese(ii)
 [Mn(3-MeC<sub>6</sub>H<sub>4</sub>COO)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]<sub>n</sub>
 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
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.55
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_computing_cell_refinement       'Bruker Saint'
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_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
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_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
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_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
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_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
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_exptl_crystal_size_min          0.1
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_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
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_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/[\s^2^(Fo^2^)+(0.0544P)^2^+0.9851P]
 where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
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_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
_shelxl_version_number           2012-9
_shelx_res_checksum              81587