Structure and Phase Transitions in Ca~2~CoSi~2~O~7~ ‒ Ca~2~ZnSi~2~O~7~ Solid Solution Crystals
Jia, Zihong. H.; Schaper, Andreas K.; Massa, Werner; Rager, Helmut; Acta Crystallographica, Section B 62 (2006) 547–555; doi:10.1107/S0108768106016612

data_2100540
_publ_section_title
;
Structure and Phase Transitions in Ca~2~CoSi~2~O~7~ -- Ca~2~ZnSi~2~O~7~
Solid Solution Crystals
;
_journal_coeditor_code           CK5015
_journal_date_accepted           2006-05-05
_journal_date_recd_electronic    2005-12-23
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              547
_journal_page_last               555
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768106016612
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'Ca2, Co0.90 O7 Si2 Zn0.10'
_chemical_formula_sum            'Ca2 Co0.9 O7 Si2 Zn0.1'
_chemical_formula_weight         307.91
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           81
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4'
_symmetry_space_group_name_H-M   'P -4'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            18
_cell_length_a                   23.5180(10)
_cell_length_b                   23.5180(10)
_cell_length_c                   5.0263(3)
_cell_measurement_reflns_used    25736
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      30.85
_cell_measurement_theta_min      1.74
_cell_volume                     2780.0(2)
_computing_cell_refinement       'XAREA 1.2 (Stoe 2003)'
_computing_data_collection       'XAREA 1.2 (Stoe 2003)'
_computing_data_reduction        'XAREA 1.2 (Stoe 2003)'
_computing_molecular_graphics    'DIAMOND 3d (Crystal Impact 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 6.7
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'IPDS-II (Stoe)'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            25012
_diffrn_reflns_theta_full        31.21
_diffrn_reflns_theta_max         31.21
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.935
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'WINGX GAUSSIAN'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2723
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.496
_refine_diff_density_min         -1.196
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 3772 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       0.0048(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         8488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.231
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+8.8885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1948
_reflns_number_gt                6594
_reflns_number_total             8488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ck5015.cif
_cod_original_formula_sum        'Ca2 Co0.90 O7 Si2 Zn0.10'
_cod_database_code               2100540