#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:25:51 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268656 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/33/7243341.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7243341
loop_
_publ_author_name
'Moshkina, Evgeniya'
'Bovina, Asya'
'Molokeev, Maxim'
'Krylov, Alexander'
'Shabanov, Alexander'
'Chernyshov, Artem'
'Sofronova, Svetlana'
_publ_section_title
;
 Study of flux crystal growth peculiarities, structure and Raman spectra
 of double (Mn,Ni)3BO5 and triple (Mn,Ni,Cu)3BO5 oxyborates with ludwigite
 structure
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              5624
_journal_page_last               5635
_journal_paper_doi               10.1039/D1CE00750E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety
;
B4 Cu Mn4 Ni7 O20
;
_chemical_formula_sum            'B4 Cu Mn4 Ni7 O20'
_chemical_formula_weight         1057.38
_chemical_name_mineral
;
;
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_audit_update_record
;
2021-06-04 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.19375(21)
_cell_length_b                   12.33041(24)
_cell_length_c                   3.016669(51)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      50.0001895
_cell_measurement_theta_min      4.9991668
_cell_volume                     341.978(12)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    41.943
_exptl_crystal_density_diffrn    5.134
_exptl_crystal_description       cylinder
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.0160203
_pd_meas_2theta_range_max        100.000379
_pd_meas_2theta_range_min        9.9983336
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 2 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        1.124
_pd_proc_ls_prof_wR_expected     1.161
_pd_proc_ls_prof_wR_factor       1.425
_pd_proc_number_of_points        5618
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.228
_refine_ls_R_I_factor            1.379
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            d1ce00750e2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7243341--7243343.cif.'
_cod_original_sg_symbol_Hall
;
-P 2 2ab
;
_cod_original_sg_symbol_H-M      Pbam
_cod_original_formula_sum
;
B4 Cu Mn4 Ni7 O20
;
_cod_database_code               7243341
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x, y, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ni1 Ni 1 0 0 1 0.60(20)
Ni2 Ni 0.5 0 0.5 0.5 0.99(21)
Cu2 Cu 0.5 0 0.5 0.5 0.99(21)
Ni3 Ni 0.99717(52) 0.28069(20) 0 1 0.21(20)
Mn4 Mn 0.76132(42) 0.11649(33) 0.5 1 0.20(21)
B B 0.7123(26) 0.3611(24) 0.5 1 0.65(65)
O1 O 0.8935(10) 0.1445(10) 0 1 0.51(22)
O2 O 0.6525(11) 0.26122(92) 0.5 1 0.51(22)
O3 O 0.8541(12) -0.04160(92) 0.5 1 0.51(22)
O4 O 0.61125(94) 0.08315(77) 0 1 0.51(22)
O5 O 0.8724(11) 0.3568(11) -0.5 1 0.51(22)
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
1.5406 1.0000
1.5443 0.5000
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ni1 O3 84.59(37) 1_555 1_555
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.033(12) .
Ni1 O3 2.0827(76) .
Ni2 O4 2.0910(63) .
Ni2 O5 2.120(13) 4_645
Cu2 O4 2.0910(63) .
Cu2 O5 2.120(13) 4_645
Ni3 O1 1.931(12) .
Ni3 O2 2.1404(80) 7_555
Ni3 O4 1.9796(98) 7_555
Ni3 O5 2.1146(86) .
Mn4 O1 1.9675(66) .
Mn4 O2 2.046(12) .
Mn4 O3 2.128(12) .
Mn4 O4 2.0851(66) .
B O2 1.349(31) .
B O3 1.346(31) 4_656
B O5 1.473(26) 1_556
