Commensurate monoclinic form of Ca~2~Zn~0.97~Co~0.03~Ge~2~O~7~
Redhammer, Günther J.; Roth, Georg.; Acta Crystallographica Section C 62 (2006) i61–i63; doi:10.1107/S0108270106016180

data_2015447
_publ_section_title
;
 Commensurate monoclinic form of Ca~2~Zn~0.97~Co~0.03~Ge~2~O~7~
;
_journal_coeditor_code           IZ3005
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i61
_journal_page_last               i63
_journal_paper_doi               10.1107/S0108270106016180
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Ca2 Zn0.97 Co0.03 Ge2 O7'
_chemical_formula_moiety         'Ca2 Zn0.97 Co0.03 Ge2 O7'
_chemical_formula_sum            'Ca2 Co0.03 Ge2 O7 Zn0.97'
_chemical_formula_weight         402.53
_chemical_name_systematic        'dicalcium zinc cobalt digermanate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.9084(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1608(8)
_cell_length_b                   7.9863(7)
_cell_length_c                   9.4590(8)
_cell_measurement_reflns_used    5650
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.6
_cell_volume                     632.65(9)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Version 1.70.01; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5971
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.78
_exptl_absorpt_correction_T_max  0.24
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'via equivalents using X-SHAPE (Stoe & Cie 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    4.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             759.6
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.82
_refine_ls_extinction_coef       0.0198(8)
_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   1.07
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1517
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+0.4636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.053
_reflns_number_gt                1386
_reflns_number_total             1517
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz3005.cif
_cod_data_source_block           I
_cod_database_code               2015447