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
Moshkina, Evgeniya; Bovina, Asya; Molokeev, Maxim; Krylov, Alexander; Shabanov, Alexander; Chernyshov, Artem; Sofronova, Svetlana; CrystEngComm 23 (2021) 5624–5635; doi:10.1039/D1CE00750E

data_7243343
_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
;
B2 Cu Mn2 Ni3 O10
;
_chemical_formula_sum            'B2 Cu Mn2 Ni3 O10'
_chemical_formula_weight         531.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_audit_creation_method           SHELXL-2014/7
_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            2
_cell_length_a                   9.1735(2)
_cell_length_b                   12.2939(3)
_cell_length_c                   3.00180(10)
_cell_measurement_reflns_used    6734
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      38.873
_cell_measurement_theta_min      2.770
_cell_volume                     338.537(16)
_computing_cell_refinement       'APEX2 (Bruker, 2003-2008)'
_computing_data_collection       'APEX2 (Bruker, 2003-2008)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker PHOTON2 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            6734
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        38.000
_diffrn_reflns_theta_max         38.873
_diffrn_reflns_theta_min         2.770
_exptl_absorpt_coefficient_mu    14.928
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1. Bruker AXS Inc., Madison, Wisconsin, USA, 2004
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.210
_exptl_crystal_description       block
_exptl_crystal_F_000             341
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.999
_refine_diff_density_min         -2.453
_refine_diff_density_rms         0.372
_refine_ls_extinction_coef       0.173(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   2.021
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.021
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.4531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1270
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1045
_reflns_number_total             1063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00750e2.cif
_cod_data_source_block           d
_cod_depositor_comments
'Adding full bibliography for 7243341--7243343.cif.'
_cod_database_code               7243343
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              12539