A series of manganese‒carboxylate coordination polymers exhibiting diverse magnetic properties
Li, Wei; Jia, Hong-Peng; Ju, Zhan-Feng; Zhang, Jie; Dalton Transactions  (2008) 5350–5357; doi:10.1039/b808691e

data_7004570
_publ_section_title
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 A series of manganese--carboxylate coordination polymers exhibiting
 diverse magnetic properties
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              5350
_journal_page_last               5357
_journal_paper_doi               10.1039/b808691e
_journal_year                    2008
_chemical_formula_moiety         'C38 H26 Mn2 N8 O18'
_chemical_formula_sum            'C38 H26 Mn2 N8 O18'
_chemical_formula_weight         992.55
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 114.048(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.7150(19)
_cell_length_b                   12.9166(7)
_cell_length_c                   25.9898(19)
_cell_measurement_reflns_used    8195
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0706
_cell_volume                     8189.8(10)
_computing_cell_refinement       'CrystalClear(Rigaku Corp.,2000)'
_computing_data_collection       'CrystalClear(Rigaku Corp.,2000)'
_computing_data_reduction        'CrystalClear(Rigaku Corp.,2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            31179
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(R.H. Blessing, 1995&1997)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.6000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.1200
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1230P)^2^+16.5303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                8195
_reflns_number_total             9378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808691e.txt
_cod_data_source_block           3
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        8189.8(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7004570