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_7055226
_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            'B5 Ca3 Nd3 O15'
_chemical_formula_weight         847.01
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-11-27 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.4864(2)
_cell_length_b                   10.4864(2)
_cell_length_c                   6.2665(1)
_cell_measurement_reflns_used    3478
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.474
_cell_measurement_theta_min      2.243
_cell_volume                     596.772(19)
_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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_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  0.0476
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3478
_diffrn_reflns_point_group_measured_fraction_full 0.880
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         2.243
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    14.240
_exptl_absorpt_correction_T_max  0.5362
_exptl_absorpt_correction_T_min  0.4579
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    4.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.818
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.254
_refine_ls_abs_structure_details
;
 Flack x determined using 153 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.071(4)
_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   1.191
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         445
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0384P)^2^+0.3703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0584
_reflns_Friedel_coverage         0.524
_reflns_Friedel_fraction_full    0.733
_reflns_Friedel_fraction_max     0.635
_reflns_number_gt                445
_reflns_number_total             445
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj02710a2.cif
_cod_data_source_block           CaNdBO
_cod_depositor_comments
'Adding full bibliography for 7055225--7055226.cif.'
_cod_original_cell_volume        596.772(12)
_cod_database_code               7055226
_shelxl_version_number           2014-3
_shelx_res_checksum              860