A fluorescent layered oxalato-based canted antiferromagnet.
Benmansour, Samia; Cerezo-Navarrete, Christian; Canet-Ferrer, Josep; Muñoz-Matutano, Guillermo; Martínez-Pastor, Juan; Gómez-García, Carlos J; Dalton transactions (Cambridge, England : 2003) 47 (2018) 11909–11916; doi:10.1039/c8dt01473f

data_7046660
_publ_section_title
;
 A fluorescent layered oxalato-based canted antiferromagnet.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11909
_journal_page_last               11916
_journal_paper_doi               10.1039/c8dt01473f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         C6O12FeMn,C21H21N2O2
_chemical_formula_sum            'C27 H21 Fe Mn N2 O14'
_chemical_formula_weight         708.25
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
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2018-03-12 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_a                   18.2752(13)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.0619
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_cell_volume                     2813.2(3)
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
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_diffrn_measured_fraction_theta_max 0.992
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'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.2131
_diffrn_reflns_av_unetI/netI     0.1142
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_diffrn_reflns_limit_k_max       19
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_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            68430
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.117
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_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.042
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_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1440
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
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_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.0812
_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/[\s^2^(Fo^2^)+(0.0392P)^2^+8.5239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2827
_reflns_number_total             4979
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01473f2.cif
_cod_data_source_block           shelx_Sam_SBDy20
_cod_depositor_comments          'Adding full bibliography for 7046660.cif.'
_cod_database_code               7046660
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.940
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_shelx_res_checksum              25279