Redetermination of CaMn~2~O~4~
Giesber, Henry G.; Pennington, William T.; Kolis, Joseph W.; Acta Crystallographica Section C 57 (2001) 329–330; doi:10.1107/S0108270100011367

data_2011882
_publ_section_title
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 Redetermination of CaMn~2~O~4~
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              329
_journal_page_last               330
_journal_paper_doi               10.1107/S0108270100011367
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'Ca Mn2 O4'
_chemical_formula_structural     'Ca  Mn2 O4'
_chemical_formula_sum            'Ca Mn2 O4'
_chemical_formula_weight         213.96
_chemical_name_common            'Calcium dimanganese Oxide'
_chemical_name_systematic        ' Calcium dimanganese(III) Oxide'
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.1546(6)
_cell_length_b                   9.988(2)
_cell_length_c                   9.6769(19)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.48
_cell_measurement_theta_min      7.53
_cell_volume                     304.90(10)
_computing_cell_refinement       'P3 Software'
_computing_data_collection       'P3 Software (Siemens, 1989)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens R3m/V'
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_radiation_monochromator  'Highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0430
_diffrn_reflns_av_sigmaI/netI    .0185
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5238
_diffrn_reflns_theta_full        35.07
_diffrn_reflns_theta_max         35.07
_diffrn_reflns_theta_min         4.08
_diffrn_standards_decay_%        6.2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.787
_exptl_absorpt_correction_T_max  .2558
_exptl_absorpt_correction_T_min  .1748
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    4.661
_exptl_crystal_description       'Hexagonal Rod'
_exptl_crystal_F_000             408
_exptl_crystal_size_max          .816
_exptl_crystal_size_mid          .384
_exptl_crystal_size_min          .336
_refine_diff_density_max         .557
_refine_diff_density_min         -1.408
_refine_ls_extinction_coef       .161(11)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1998)'
_refine_ls_goodness_of_fit_all   1.332
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     42
_refine_ls_number_reflns         706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.332
_refine_ls_restrained_S_obs      1.332
_refine_ls_R_factor_all          .0225
_refine_ls_R_factor_gt           .0224
_refine_ls_shift/su_max          .011
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0218P)^2^+0.3104P]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0515
_refine_ls_wR_factor_ref         .0515
_reflns_number_gt                701
_reflns_number_total             706
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz1001.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2011882