A Two-Dimensional Manganese(II) Carboxylato Polymer. Structure, Magnetism, and EPR Study
Vasilis Tangoulis; George Psomas; Catherine Dendrinou-Samara; Catherine P. Raptopoulou; Aris Terzis; Dimitris P. Kessissoglou; Inorganic Chemistry 35 (1996) 7655–7660; doi:10.1021/ic9608051

data_4324012
_publ_section_title
;
 A Two-Dimensional Manganese(II) Carboxylato Polymer. Structure,
 Magnetism, and EPR Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7655
_journal_page_last               7660
_journal_paper_doi               10.1021/ic9608051
_journal_volume                  35
_journal_year                    1996
_chemical_formula_analytical     '[Mn(C9 H8 O3 Cl)2(H2O)2]n'
_chemical_formula_structural     '[Mn(MCPA)2(H2O)2]n'
_chemical_formula_sum            'C18 H20 Cl2 Mn O8'
_chemical_formula_weight         490.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.811(6)
_cell_length_b                   34.67(3)
_cell_length_c                   7.481(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      5.5
_cell_volume                     2026(3)
_computing_cell_refinement       'Prigram LEAST, Crystal Logic software'
_computing_data_collection       'Program COLLECT, Crystal Logic software'
_computing_data_reduction        'Program REDUCE, Crystal Logic software'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device
'Crystal Logic Dual Goniometer diffractometer'
_diffrn_measurement_method       'theta-2theta 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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3187
_diffrn_reflns_theta_max         23.98
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  1.03
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      1.59
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.098
_refine_ls_goodness_of_fit_obs   1.127
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_restrained_S_obs      1.127
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_obs          0.0409
_refine_ls_shift/esd_max         0.022
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+1.1508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1114
_refine_ls_wR_factor_obs         0.0910
_reflns_number_observed          1092
_reflns_number_total             1594
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9608051.cif
_cod_data_source_block           shel93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+1.1508P] 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^)+(0.0365P)^2^+1.1508P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4324012