Two potential self-activated orthoborates Cd4NdO(BO3)3and Ca3Nd3(BO3)5: growth, crystal structures and optical properties
Wang, Xing; Xia, Mingjun; Li, R. K.; New J. Chem. 40 (2016) 2057–; doi:10.1039/C5NJ02710A

data_7055225
_publ_section_title
;
 Two potential self-activated orthoborates Cd4NdO(BO3)3and Ca3Nd3(BO3)5:
 growth, crystal structures and optical properties
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              2057
_journal_paper_doi               10.1039/C5NJ02710A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'B3 Cd4 Nd O10'
_chemical_formula_weight         786.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-11-27 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.268(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0536(14)
_cell_length_b                   15.872(2)
_cell_length_c                   3.5364(6)
_cell_measurement_reflns_used    720
_cell_measurement_temperature    301
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     444.81(12)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_molecular_graphics    Atoms
_computing_publication_material  PublCIF
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      301
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Rigaku Mercury375R (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2349
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.682
_diffrn_reflns_theta_min         2.566
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    15.182
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    5.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             347
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.261
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.305
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(5)
_refine_ls_extinction_coef       0.0315(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1071
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0369P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.982
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1045
_reflns_number_total             1071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj02710a2.cif
_cod_data_source_block           CdNdBO
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-07

 Adding full bibliography for 7055225--7055226.cif.
;
_cod_original_cell_volume        444.82(13)
_cod_database_code               7055225
_shelxl_version_number           2013-4
_shelx_res_checksum              22510