Ca~3~Mn~2~O~7~
Guiblin, Nicolas; Grebille, Dominique; Leligny, Henri; Martin, Christine; Acta Crystallographica, Section C: Crystal Structure Communications 58 (2002) i3–i5; doi:10.1107/S0108270101018492

data_2012432
_publ_section_title
;
 Ca~3~Mn~2~O~7~
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              i3
_journal_page_last               i5
_journal_paper_doi               10.1107/S0108270101018492
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'Ca3 Mn2 O7'
_chemical_formula_sum            'Ca3 Mn2 O7'
_chemical_formula_weight         342.1
_chemical_name_systematic        'tricalcium dimanganese heptaoxide'
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A -2 2a'
_symmetry_space_group_name_H-M   'A 21 a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2347(6)
_cell_length_b                   5.2421(2)
_cell_length_c                   19.4177(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.97
_cell_measurement_theta_min      10.98
_cell_volume                     532.84(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1994)'
_computing_data_reduction        'JANA2000 (Pet\<r\'i\<cek & Du\<sek, 2000)'
_computing_molecular_graphics    'ATOMS (Dowty, 1997)'
_computing_publication_material  JANA2000
_computing_structure_refinement  JANA2000
_computing_structure_solution    'Please provide missing details'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Enraf-nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .045
_diffrn_reflns_av_sigmaI/netI    .040
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            10766
_diffrn_reflns_theta_max         49.97
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        .2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.6102
_exptl_absorpt_correction_T_max  .865
_exptl_absorpt_correction_T_min  .619
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(JANA2000; Pet\<r\'i\<cek & Du\<sek, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          .122
_exptl_crystal_size_mid          .066
_exptl_crystal_size_min          .017
_refine_diff_density_max         1.39
_refine_diff_density_min         -1.13
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   .45(6)
_refine_ls_extinction_coef       .008(2)
_refine_ls_extinction_method     'B-C type 1 Gaussian isotropic Ref?'
_refine_ls_goodness_of_fit_obs   1.98
_refine_ls_goodness_of_fit_ref   1.45
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1516
_refine_ls_R_factor_all          .092
_refine_ls_R_factor_gt           .023
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          .014
_refine_ls_wR_factor_ref         .015
_reflns_number_gt                745
_reflns_number_total             1516
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            gd1169.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Moving the _atom_site_adp_type, _atom_site_occupancy and
 _atom_site_type_symbol data items into the main _atom_site
 loop.

 Antanas Vaitkus,
 2017-01-10

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        532.83(8)
_cod_original_sg_symbol_H-M      A21am
_cod_database_code               2012432
_cod_database_fobs_code          2012432