Commensurate structure of Ca~2~CoSi~2~O~7~, a new twinned orthorhombic structure
Hagiya, Kenji; Kusaka, Katsuhiro; Ohmasa, Masaaki; Iishi, Kazuaki; Acta Crystallographica Section B 57 (2001) 271–277; doi:10.1107/S010876810100101X

data_2103683
_publ_section_title
;
 Commensurate structure of Ca~2~CoSi~2~O~7~, a new twinned orthorhombic
 structure
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              271
_journal_page_last               277
_journal_paper_doi               10.1107/S010876810100101X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'Ca2 Co O7 Si2'
_chemical_formula_weight         307.26
_chemical_name_systematic        ' ?'
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            18
_cell_length_a                   23.510(4)
_cell_length_b                   23.510(4)
_cell_length_c                   5.0250(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    170.0(5)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      11
_cell_volume                     2777.4(9)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .019
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8374
_diffrn_standards_decay_%        '0.027, 0.039'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.77
_exptl_absorpt_correction_T_max  .446
_exptl_absorpt_correction_T_min  .418
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.307
_exptl_crystal_description       sphere
_exptl_crystal_size_rad          .135
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_number_parameters     217
_refine_ls_number_reflns         6152
_refine_ls_restrained_S_all      1.210
_refine_ls_restrained_S_obs      1.210
_refine_ls_R_factor_all          .084
_refine_ls_R_factor_gt           .084
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)+0.81Fo^2^+0.004Fo^4^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .139
_refine_ls_wR_factor_ref         .139
_reflns_number_gt                6152
_reflns_number_total             6342
_reflns_threshold_expression     'I > 1.5\s(I)'
_cod_data_source_file            sn0009.cif
_cod_data_source_block           1
_cod_depositor_comments
;
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.

'_exptl_absorpt_correction_type' value 'Analytical' changed
to 'analytical' 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:

'_cell_measurement_temperature' value '170(0.5)' was changed to
'170.0(5)' - precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '170(0.5)' was changed to
'170.0(5)' - precision was estimated.

'_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.

'_exptl_absorpt_correction_type' value 'Analytical'
changed to 'analytical' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(Fo^2^)+0.81Fo^2^+0.004Fo^4^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo^2^)+0.81Fo^2^+0.004Fo^4^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2777.0(10)
_cod_original_sg_symbol_H-M      P21212
_cod_database_code               2103683