A comparison of the clinopyroxene compounds CaZnSi~2~O~6~ and CaZnGe~2~O~6~
Redhammer, Günther J.; Roth, G.; Acta Crystallographica Section C 61 (2005) i20–i22; doi:10.1107/S0108270104033153

data_2014614
_publ_section_title
;
 A comparison of the clinopyroxene compounds CaZnSi~2~O~6~ and
 CaZnGe~2~O~6~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i20
_journal_page_last               i22
_journal_paper_doi               10.1107/S0108270104033153
_journal_volume                  61
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_iupac          'Ca Zn Si2 O6'
_chemical_formula_moiety         'O6 Si2 Zn, Ca'
_chemical_formula_sum            'Ca O6 Si2 Zn'
_chemical_formula_weight         257.63
_chemical_name_common            Ca-clinopyroxene
_chemical_name_mineral           Petedunnite
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.033(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7955(8)
_cell_length_b                   8.9781(8)
_cell_length_c                   5.251(6)
_cell_measurement_reflns_used    1256
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.1
_cell_volume                     443.8(5)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'Diamond (Brandenburg & Berndt, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_database_code_amcsd             0010331
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       '1-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS-I'
_diffrn_measurement_method       '\f or \w scans?'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2095
_diffrn_reflns_theta_full        28.11
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.178
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'via equivalents (X-SHAPE and X-RED; Stoe & Cie 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.523
_refine_diff_density_min         -0.584
_refine_ls_extinction_coef       0.0095(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+0.1449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                445
_reflns_number_total             527
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1062.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2014614
_cod_database_fobs_code          2014614