On the structure of aragonite – Lawrence Bragg revisited
Bevan, D. J. M.; Rossmanith, Elisabeth; Mylrea, Darren K.; Ness, Sharon E.; Taylor, Max R.; Cuff, Chris; Acta Crystallographica, Section B: Structural Science 58 (2002) 448–456; doi:10.1107/S0108768102003294

data_2103119
_publ_section_title
;
 On the structure of aragonite -- Lawrence Bragg revisited
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              448
_journal_page_last               456
_journal_paper_doi               10.1107/S0108768102003294
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'Ca1 C1 O3'
_chemical_formula_structural     'Ca (C O3)'
_chemical_formula_sum            'C Ca O3'
_chemical_formula_weight         100.08
_chemical_name_common            aragonite
_chemical_name_systematic        'calcium carbonate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.999(4)
_cell_angle_beta                 90.012(5)
_cell_angle_gamma                89.996(4)
_cell_formula_units_Z            4
_cell_length_a                   5.7394(4)
_cell_length_b                   4.9616(2)
_cell_length_c                   7.9700(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      39.1
_cell_measurement_theta_min      22.4
_cell_volume                     226.96(2)
_computing_data_reduction        'xtal DIFDAT ABSORB ADDREF SORTRF'
_computing_molecular_graphics    'xtal PIG ORTEP'
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal LSLS'
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .02
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5690
_diffrn_reflns_theta_max         39.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.468
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Davenport et al., 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.929
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.14
_refine_diff_density_min         -1.89
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       87E1(6)
_refine_ls_extinction_method     '(Becker & Coppens, 1975)'
_refine_ls_goodness_of_fit_ref   1.81
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     32
_refine_ls_number_reflns         2750
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          .0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
' w = 1/[\s^2^(F~o~^2^) + (0.04F~o~^2^)^2^]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.056
_reflns_number_gt                2750
_reflns_number_total             2794
_reflns_threshold_expression     'Fsqd > 0'
_cod_data_source_file            br0111.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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 
;
_cod_original_formula_sum        'C1 Ca1 O3'
_cod_database_code               2103119