Magnetic order in a novel 3D oxalate-based coordination polymer {[Cu(bpy)3][Mn2(C2O4)3]·H2O}n.
Jurić, Marijana; Pajić, Damir; Žilić, Dijana; Rakvin, Boris; Molčanov, Krešimir; Popović, Jasminka; Dalton transactions (Cambridge, England : 2003) 44 (2015) 20626–20635; doi:10.1039/c5dt02933c

data_7036966
_publ_section_title
;
 Magnetic order in a novel 3D oxalate-based coordination polymer
 {[Cu(bpy)3][Mn2(C2O4)3]&#x00B7;H2O}n.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20626
_journal_page_last               20635
_journal_paper_doi               10.1039/c5dt02933c
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C3 Mn O6), C30 H24 Cu N6, 0.33(O3)'
_chemical_formula_sum            'C36 H24 Cu Mn2 N6 O13'
_chemical_formula_weight         921.88
_space_group_IT_number           212
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 4acd 2ab 3'
_symmetry_space_group_name_H-M   'P 43 3 2'
_audit_creation_date             2010-09-28T13:15:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-07-09 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.61240(10)
_cell_length_b                   15.61240(10)
_cell_length_c                   15.61240(10)
_cell_measurement_reflns_used    3883
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.0696
_cell_measurement_theta_min      2.8280
_cell_volume                     3805.48(4)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'CCD, \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6585
_diffrn_reflns_theta_full        76.25
_diffrn_reflns_theta_max         76.25
_diffrn_reflns_theta_min         4.91
_exptl_absorpt_coefficient_mu    6.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1860.0
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.3
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                1150
_reflns_number_total             1330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02933c2.cif
_cod_data_source_block           marijana-zeleni-oktaedar-abs
_cod_depositor_comments          'Adding full bibliography for 7036966.cif.'
_cod_original_formula_sum        'C36 H24 Cu1 Mn2 N6 O13'
_cod_database_code               7036966