Single-crystal metastable high-temperature <i>C</i>2/<i>c</i> clinoenstatite quenched rapidly from high temperature and high pressure
Yoshiasa, Akira; Nakatsuka, Akihiko; Okube, Maki; Katsura, Tomoo; Acta Crystallographica Section B 69 (2013) 541–546; doi:10.1107/S2052519213028248

data_2105685
_publ_section_title
;
 Single-crystal metastable high-temperature <i>C</i>2/<i>c</i>
 clinoenstatite quenched rapidly from high temperature and high pressure
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              541
_journal_page_last               546
_journal_paper_doi               10.1107/S2052519213028248
_journal_volume                  69
_journal_year                    2013
_chemical_formula_sum            'Mg2 O6 Si2'
_chemical_formula_weight         200.78
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.701(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.5387(8)
_cell_length_b                   8.6601(7)
_cell_length_c                   5.2620(4)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      20.1
_cell_volume                     411.72(6)
_computing_cell_refinement
'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_collection
'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_reduction        'RADY (Sasaki, 1987)'
_computing_molecular_graphics    'VESTA (Momma & Izumi, 2006)'
_computing_structure_refinement  'RADY (Sasaki, 1987)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4535
_diffrn_reflns_theta_full        50.00
_diffrn_reflns_theta_max         50.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.11
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.73
_refine_diff_density_min         -1.05
_refine_ls_extinction_coef       0.47(8)E3
_refine_ls_extinction_method
'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_goodness_of_fit_ref   1.508
_refine_ls_number_parameters     48
_refine_ls_number_reflns         766
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.00021
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0195
_reflns_number_gt                766
_reflns_number_total             2171
_reflns_threshold_expression     F_>_3.0_\s(F)
_cod_data_source_file            bp5052.cif
_cod_data_source_block           I
_cod_original_cell_volume        411.73(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2105685