Ca4Fe3−xMnxO8−δCl2: A new n=3 Ruddlesden‒Popper oxychloride
Yang, Tao; Sun, Junliang; Croft, Mark; Nowik, Israel; Ignatov, Alexander; Cong, Rihong; Greenblatt, Martha; Journal of Solid State Chemistry 183 (2010) 1215–1220; doi:10.1016/j.jssc.2010.03.019

data_1563561
_publ_section_title
;
 Ca4Fe3&#x2212;xMnxO8&#x2212;\dCl2: A new n=3 Ruddlesden--Popper
 oxychloride
;
_journal_issue                   6
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1215
_journal_page_last               1220
_journal_paper_doi               10.1016/j.jssc.2010.03.019
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Ca8 Cl4 Fe2.58 Mn3.42 O16'
_chemical_formula_weight         1050.43
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   3.7960(5)
_cell_length_b                   3.7960(5)
_cell_length_c                   30.846(6)
_cell_measurement_reflns_used    3871
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.5870
_cell_measurement_theta_min      3.9485
_cell_volume                     444.48(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            8035
_diffrn_reflns_theta_full        35.72
_diffrn_reflns_theta_max         35.72
_diffrn_reflns_theta_min         3.96
_exptl_absorpt_coefficient_mu    7.398
_exptl_absorpt_correction_T_max  0.9003
_exptl_absorpt_correction_T_min  0.5891
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_density_diffrn    3.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             509
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.095
_refine_diff_density_min         -2.160
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         372
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+4.4433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                304
_reflns_number_total             372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1215.cif
_cod_data_source_block           Ca8Cl4Fe2.58Mn3.42O16
_cod_original_sg_symbol_H-M      I4/mmm
_cod_database_code               1563561