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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/54/2015447.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2015447
loop_
_publ_author_name
'Redhammer, Günther J.'
'Roth, Georg.'
_publ_section_title
;
 Commensurate monoclinic form of Ca₂Zn~0.97~Co~0.03~Ge₂O₇
;
_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       ω
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0323P)²+0.4636P] where P=(Fo²+2Fc²)/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>2σ(I)
_cod_data_source_file            iz3005.cif
_cod_data_source_block           I
_cod_database_code               2015447
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ca Ca1 0.45903(7) 0.78514(7) 1.03006(6) 0.00821(14) Uani d . 1
Ca Ca2 0.70927(7) 0.93272(9) 0.79986(7) 0.01310(15) Uani d . 1
Zn Zn 0.32741(4) 0.90361(4) 0.61685(4) 0.00667(13) Uani d P 0.970(15)
Co Co 0.32741(4) 0.90361(4) 0.61685(4) 0.00667(13) Uani d P 0.030(16)
Ge Ge1 0.37237(3) 0.54508(4) 0.70941(3) 0.00489(10) Uani d . 1
Ge Ge2 0.46826(3) 0.23160(4) 0.57441(3) 0.00484(10) Uani d . 1
O O1 0.4539(3) 0.7406(3) 0.7791(2) 0.0093(4) Uani d . 1
O O2 0.3694(2) 0.4340(3) 0.8656(2) 0.0119(4) Uani d . 1
O O3 0.5137(2) 0.4371(3) 0.6560(2) 0.0079(4) Uani d . 1
O O4 0.1895(2) 0.5436(3) 0.5488(2) 0.0077(4) Uani d . 1
O O5 0.4668(2) 0.0960(3) 0.7198(2) 0.0078(4) Uani d . 1
O O6 0.6487(2) 0.1778(3) 0.5641(2) 0.0103(4) Uani d . 1
O O7 0.2899(3) 0.2309(3) 0.4148(2) 0.0124(4) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2 Ca1 O5 3_667 3_667 90.39(8)
O2 Ca1 O1 3_667 . 92.76(7)
O5 Ca1 O1 3_667 . 158.94(8)
O2 Ca1 O4 3_667 2_556 170.75(8)
O5 Ca1 O4 3_667 2_556 82.21(7)
O1 Ca1 O4 . 2_556 92.22(7)
O2 Ca1 O4 3_667 4_676 88.55(7)
O5 Ca1 O4 3_667 4_676 79.38(7)
O1 Ca1 O4 . 4_676 79.89(7)
O4 Ca1 O4 2_556 4_676 84.65(7)
O2 Ca1 O7 3_667 2_556 107.07(8)
O5 Ca1 O7 3_667 2_556 77.59(7)
O1 Ca1 O7 . 2_556 121.04(7)
O4 Ca1 O7 2_556 2_556 76.83(7)
O4 Ca1 O7 4_676 2_556 152.10(7)
O3 Ca2 O7 2_656 3_666 77.92(7)
O3 Ca2 O5 2_656 1_565 145.03(8)
O7 Ca2 O5 3_666 1_565 110.10(7)
O3 Ca2 O4 2_656 4_676 108.53(7)
O7 Ca2 O4 3_666 4_676 151.51(8)
O5 Ca2 O4 1_565 4_676 80.94(7)
O3 Ca2 O6 2_656 2_656 68.03(7)
O7 Ca2 O6 3_666 2_656 79.19(7)
O5 Ca2 O6 1_565 2_656 145.94(7)
O4 Ca2 O6 4_676 2_656 77.94(7)
O3 Ca2 O1 2_656 . 146.46(7)
O7 Ca2 O1 3_666 . 86.01(7)
O5 Ca2 O1 1_565 . 68.27(7)
O4 Ca2 O1 4_676 . 73.57(7)
O6 Ca2 O1 2_656 . 80.23(7)
O3 Ca2 O6 2_656 1_565 89.02(7)
O7 Ca2 O6 3_666 1_565 77.26(7)
O5 Ca2 O6 1_565 1_565 61.40(6)
O4 Ca2 O6 4_676 1_565 129.44(7)
O6 Ca2 O6 2_656 1_565 150.03(4)
O1 Ca2 O6 . 1_565 116.07(6)
O3 Ca2 O7 2_656 4_676 80.19(7)
O7 Ca2 O7 3_666 4_676 137.20(6)
O5 Ca2 O7 1_565 4_676 71.19(7)
O4 Ca2 O7 4_676 4_676 70.82(7)
O6 Ca2 O7 2_656 4_676 124.76(7)
O1 Ca2 O7 . 4_676 129.11(7)
O6 Ca2 O7 1_565 4_676 66.01(6)
O2 Zn O6 2_556 3_666 125.25(9)
O2 Zn O5 2_556 1_565 107.72(9)
O6 Zn O5 3_666 1_565 114.57(9)
O2 Zn O1 2_556 . 107.13(10)
O6 Zn O1 3_666 . 102.98(9)
O5 Zn O1 1_565 . 94.04(8)
O2 Ge1 O1 . . 106.80(10)
O2 Ge1 O4 . . 113.40(10)
O1 Ge1 O4 . . 116.63(10)
O2 Ge1 O3 . . 104.88(10)
O1 Ge1 O3 . . 106.88(10)
O4 Ge1 O3 . . 107.45(9)
O7 Ge2 O6 . . 122.31(10)
O7 Ge2 O5 . . 112.33(10)
O6 Ge2 O5 . . 101.53(10)
O7 Ge2 O3 . . 110.76(10)
O6 Ge2 O3 . . 100.92(10)
O5 Ge2 O3 . . 107.59(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ca1 O2 3_667 2.291(2) n
Ca1 O5 3_667 2.379(2) n
Ca1 O1 . 2.382(2) ?
Ca1 O4 2_556 2.418(2) n
Ca1 O4 4_676 2.461(2) n
Ca1 O7 2_556 2.573(2) n
Ca2 O3 2_656 2.399(2) n
Ca2 O7 3_666 2.418(2) n
Ca2 O5 1_565 2.418(2) n
Ca2 O4 4_676 2.441(2) n
Ca2 O6 2_656 2.477(2) n
Ca2 O1 . 2.737(2) ?
Ca2 O6 1_565 2.848(2) n
Ca2 O7 4_676 2.880(2) n
Zn O2 2_556 1.892(2) ?
Zn O6 3_666 1.924(2) ?
Zn O5 1_565 1.983(2) ?
Zn O1 . 1.988(2) ?
Ge1 O2 . 1.733(2) ?
Ge1 O1 . 1.741(2) ?
Ge1 O4 . 1.7470(19) ?
Ge1 O3 . 1.791(2) ?
Ge2 O7 . 1.717(2) ?
Ge2 O6 . 1.749(2) ?
Ge2 O5 . 1.755(2) ?
Ge2 O3 . 1.789(2) ?
