Hydrothermal Synthesis and Magnetic Behavior of a Novel Layered Coordination Polymer Generated from Manganese(II) Adipate
YooJin Kim; Duk-Young Jung; Inorganic Chemistry 39 (2000) 1470–1475; doi:10.1021/ic991119f

data_4320831
_publ_section_title
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 Hydrothermal Synthesis and Magnetic Behavior of a Novel Layered
 Coordination Polymer Generated from Manganese(II) Adipate
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1470
_journal_page_last               1475
_journal_paper_doi               10.1021/ic991119f
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C12 H18 Mn2 O9'
_chemical_formula_weight         416.15
_chemical_name_common            Mn2(H2O)(CO2(CH2)4CO2)2
_chemical_name_systematic
; 
manganese adipate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.849(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.671(2)
_cell_length_b                   7.6023(7)
_cell_length_c                   9.1452(9)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      5.95
_cell_volume                     1425.9(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHEXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scan'
_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  0.1190
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1289
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_T_max  0.8631
_exptl_absorpt_correction_T_min  0.5663
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.776
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.0031(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.085
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_obs          0.0380
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+1.4116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1119
_refine_ls_wR_factor_obs         0.1012
_reflns_number_observed          1196
_reflns_number_total             1254
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991119f.cif
_cod_data_source_block           Mn-adipate
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+1.4116P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+1.4116P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4320831