#------------------------------------------------------------------------------
#$Date: 2022-09-14 19:38:48 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/31/2103119.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2103119
loop_
_publ_author_name
'Bevan, D. J. M.'
'Rossmanith, Elisabeth'
'Mylrea, Darren K.'
'Ness, Sharon E.'
'Taylor, Max R.'
'Cuff, Chris'
_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       θ/2θ
_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/[σ²(Fₒ²) + (0.04Fₒ²)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
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Ca1 .74101(3) .24923(5) .58465(2) .008421(18) Uani 1.00000
Ca2 .23969(3) .24995(5) .91478(2) .007976(18) Uani 1.00000
C1 .41592(16) .7540(2) .76281(10) .00583(8) Uani 1.00000
C2 .91378(16) .7482(2) .73876(10) .01006(9) Uani 1.00000
O1 .40398(12) .7519(2) .92178(8) .01237(8) Uani 1.00000
O2 .90486(12) .7500(2) .57719(8) .01184(8) Uani 1.00000
O3 .4128(2) .52529(17) .68209(10) .01140(8) Uani 1.00000
O4 .9109(2) .97523(17) .81800(10) .01231(9) Uani 1.00000
O5 .41298(18) .97498(16) .68004(10) .00951(8) Uani 1.00000
O6 .91495(18) .52853(15) .82219(9) .01270(9) Uani 1.00000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca .203 .306 'Int. Tables Vol IV Tables 2.2B and 2.3.1'
C .002 .002 'Int. Tables Vol IV Tables 2.2B and 2.3.1'
O .008 .006 'Int. Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Ca1 O3 . . 75.94(3) ?
O2 Ca1 O6 . . 50.94(2) ?
O2 Ca1 O2 . '1 545' 138.40(3) ?
O2 Ca1 O4 . '1 545' 112.76(3) ?
O2 Ca1 O5 . '1 545' 143.14(3) ?
O2 Ca1 O3 . '2 666' 72.22(3) ?
O2 Ca1 O5 . '2 666' 120.89(2) ?
O2 Ca1 O2 . '2 766' 71.79(3) ?
O3 Ca1 O6 . . 76.25(3) ?
O3 Ca1 O2 . '1 545' 143.20(3) ?
O3 Ca1 O4 . '1 545' 111.53(3) ?
O3 Ca1 O5 . '1 545' 67.73(3) ?
O3 Ca1 O3 . '2 666' 75.78(3) ?
O3 Ca1 O5 . '2 666' 103.88(3) ?
O3 Ca1 O2 . '2 766' 144.73(3) ?
O6 Ca1 O2 . '1 545' 112.70(3) ?
O6 Ca1 O4 . '1 545' 65.85(3) ?
O6 Ca1 O5 . '1 545' 111.91(3) ?
O6 Ca1 O3 . '2 666' 120.94(3) ?
O6 Ca1 O5 . '2 666' 171.74(3) ?
O6 Ca1 O2 . '2 766' 93.81(3) ?
O2 Ca1 O4 '1 545' '1 545' 50.98(2) ?
O2 Ca1 O5 '1 545' '1 545' 76.11(3) ?
O2 Ca1 O3 '1 545' '2 666' 120.81(2) ?
O2 Ca1 O5 '1 545' '2 666' 72.29(3) ?
O2 Ca1 O2 '1 545' '2 766' 71.94(3) ?
O4 Ca1 O5 '1 545' '1 545' 76.48(3) ?
O4 Ca1 O3 '1 545' '2 666' 171.70(3) ?
O4 Ca1 O5 '1 545' '2 666' 120.95(3) ?
O4 Ca1 O2 '1 545' '2 766' 94.03(3) ?
O5 Ca1 O3 '1 545' '2 666' 103.66(3) ?
O5 Ca1 O5 '1 545' '2 666' 75.34(3) ?
O5 Ca1 O2 '1 545' '2 766' 144.88(3) ?
O3 Ca1 O5 '2 666' '2 666' 51.86(3) ?
O3 Ca1 O2 '2 666' '2 766' 81.10(3) ?
O5 Ca1 O2 '2 666' '2 766' 81.35(3) ?
O1 Ca2 O3 . . 50.66(2) ?
O1 Ca2 O4 . '1 445' 143.01(3) ?
O1 Ca2 O6 . '1 455' 75.32(3) ?
O1 Ca2 O1 . '1 545' 138.31(2) ?
O1 Ca2 O5 . '1 545' 112.46(3) ?
O1 Ca2 O1 . '2 667' 72.16(3) ?
O1 Ca2 O4 . '2 667' 120.73(2) ?
O1 Ca2 O6 . '2 667' 72.57(2) ?
O3 Ca2 O4 . '1 445' 112.03(3) ?
O3 Ca2 O6 . '1 455' 76.70(3) ?
O3 Ca2 O1 . '1 545' 112.53(3) ?
O3 Ca2 O5 . '1 545' 65.77(3) ?
O3 Ca2 O1 . '2 667' 93.73(3) ?
O3 Ca2 O4 . '2 667' 171.16(3) ?
O3 Ca2 O6 . '2 667' 121.02(3) ?
O4 Ca2 O6 '1 445' '1 455' 68.36(3) ?
O4 Ca2 O1 '1 445' '1 545' 76.21(3) ?
O4 Ca2 O5 '1 445' '1 545' 76.67(3) ?
O4 Ca2 O1 '1 445' '2 667' 144.67(3) ?
O4 Ca2 O4 '1 445' '2 667' 76.04(3) ?
O4 Ca2 O6 '1 445' '2 667' 103.43(3) ?
O6 Ca2 O1 '1 455' '1 545' 144.04(3) ?
O6 Ca2 O5 '1 455' '1 545' 112.61(3) ?
O6 Ca2 O1 '1 455' '2 667' 144.15(3) ?
O6 Ca2 O4 '1 455' '2 667' 103.99(3) ?
O6 Ca2 O6 '1 455' '2 667' 74.67(3) ?
O1 Ca2 O5 '1 545' '1 545' 50.90(2) ?
O1 Ca2 O1 '1 545' '2 667' 71.61(3) ?
O1 Ca2 O4 '1 545' '2 667' 72.22(3) ?
O1 Ca2 O6 '1 545' '2 667' 120.92(2) ?
O5 Ca2 O1 '1 545' '2 667' 93.66(3) ?
O5 Ca2 O4 '1 545' '2 667' 121.03(3) ?
O5 Ca2 O6 '1 545' '2 667' 171.73(3) ?
O1 Ca2 O4 '2 667' '2 667' 80.56(3) ?
O1 Ca2 O6 '2 667' '2 667' 81.51(3) ?
O4 Ca2 O6 '2 667' '2 667' 51.70(3) ?
O1 C1 O3 . . 119.00(10) yes
O1 C1 O5 . . 121.38(10) yes
O3 C1 O5 . . 119.40(8) yes
O2 C2 O4 . . 118.82(10) yes
O2 C2 O6 . . 121.77(10) yes
O4 C2 O6 . . 119.34(8) yes
Ca2 O1 C1 . . 90.33(7) ?
Ca2 O1 Ca2 . '1 565' 138.31(3) ?
Ca2 O1 Ca2 . '2 667' 107.84(4) ?
C1 O1 Ca2 . '1 565' 89.47(7) ?
C1 O1 Ca2 . '2 667' 119.39(6) ?
Ca2 O1 Ca2 '1 565' '2 667' 108.39(4) ?
Ca1 O2 C2 . . 89.15(7) ?
Ca1 O2 Ca1 . '1 565' 138.40(3) ?
Ca1 O2 Ca1 . '2 766' 108.21(4) ?
C2 O2 Ca1 . '1 565' 89.89(7) ?
C2 O2 Ca1 . '2 766' 120.13(6) ?
Ca1 O2 Ca1 '1 565' '2 766' 108.06(4) ?
Ca1 O3 Ca2 . . 103.53(3) ?
Ca1 O3 C1 . . 129.10(8) ?
Ca1 O3 Ca1 . '2 666' 104.22(3) ?
Ca2 O3 C1 . . 96.58(6) ?
Ca2 O3 Ca1 . '2 666' 135.69(5) ?
C1 O3 Ca1 . '2 666' 91.96(6) ?
C2 O4 Ca1 . '1 565' 96.64(6) ?
C2 O4 Ca2 . '1 665' 128.95(8) ?
C2 O4 Ca2 . '2 667' 91.75(6) ?
Ca1 O4 Ca2 '1 565' '1 665' 103.39(3) ?
Ca1 O4 Ca2 '1 565' '2 667' 136.50(5) ?
Ca2 O4 Ca2 '1 665' '2 667' 103.96(3) ?
C1 O5 Ca1 . '1 565' 128.85(8) ?
C1 O5 Ca2 . '1 565' 94.96(6) ?
C1 O5 Ca1 . '2 666' 93.28(6) ?
Ca1 O5 Ca2 '1 565' '1 565' 103.51(3) ?
Ca1 O5 Ca1 '1 565' '2 666' 104.66(3) ?
Ca2 O5 Ca1 '1 565' '2 666' 135.68(4) ?
Ca1 O6 C2 . . 94.31(6) ?
Ca1 O6 Ca2 . '1 655' 102.48(3) ?
Ca1 O6 Ca2 . '2 667' 135.61(4) ?
C2 O6 Ca2 . '1 655' 130.27(8) ?
C2 O6 Ca2 . '2 667' 93.38(6) ?
Ca2 O6 Ca2 '1 655' '2 667' 105.33(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ca1 O2 . 2.6572(11) yes
Ca1 O3 . 2.4553(10) yes
Ca1 O6 . 2.5496(8) yes
Ca1 O2 '1 545' 2.6503(11) yes
Ca1 O4 '1 545' 2.5013(9) yes
Ca1 O5 '1 545' 2.4444(10) yes
Ca1 O3 '2 666' 2.5592(9) yes
Ca1 O5 '2 666' 2.5433(9) yes
Ca1 O2 '2 766' 2.4074(7) yes
Ca2 O1 . 2.6638(11) yes
Ca2 O3 . 2.5086(9) yes
Ca2 O4 '1 445' 2.4524(10) yes
Ca2 O6 '1 455' 2.4347(10) yes
Ca2 O1 '1 545' 2.6453(11) yes
Ca2 O5 '1 545' 2.5202(9) yes
Ca2 O1 '2 667' 2.4245(7) yes
Ca2 O4 '2 667' 2.5557(9) yes
Ca2 O6 '2 667' 2.5281(8) yes
C1 O1 . 1.2690(10) yes
C1 O3 . 1.3044(13) yes
C1 O5 . 1.2798(13) yes
C2 O2 . 1.2888(10) yes
C2 O4 . 1.2917(14) yes
C2 O6 . 1.2766(13) yes
