Pb4Zn2B10O21: a congruently melting lead zinc borate with a novel [B10O24] anionic group and an interesting [Pb4O12]∞chain
Yu, Hongwei; Wu, Hongping; Pan, Shilie; Zhang, Bingbing; Dong, Lingyun; Han, Shujuan; Yang, Zhihua; New Journal of Chemistry 38 (2014) 285–; doi:10.1039/c3nj00893b

data_7053979
_publ_section_title
;
 Pb4Zn2B10O21: a congruently melting lead zinc borate with a novel
 [B10O24] anionic group and an interesting [Pb4O12]\\infty chain
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              285
_journal_paper_doi               10.1039/c3nj00893b
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'B10 O21 Pb4 Zn2'
_chemical_formula_weight         1403.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.6062(15)
_cell_length_b                   17.4899(16)
_cell_length_c                   13.2962(15)
_cell_measurement_reflns_used    4630
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      2.38
_cell_volume                     3396.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52989
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    42.411
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4206
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    5.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4848
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.306
_refine_diff_density_min         -2.167
_refine_diff_density_rms         0.340
_refine_ls_extinction_coef       0.000090(6)
_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   1.030
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         3918
_refine_ls_number_restraints     366
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+31.6159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                2845
_reflns_number_total             3918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00893b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'Pbcn '
_cod_database_code               7053979