Pb2Bi2GaB3O11, a new congruent-melting galloborate containing two types of asymmetric cations with a moderate birefringence.
Liu, Lili; Yang, Yun; Li, Linping; Yang, Zhihua; Pan, Shilie; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18977–18983; doi:10.1039/c6dt03761e

data_7041136
_publ_section_title
;
 Pb2Bi2GaB3O11, a new congruent-melting galloborate containing two types
 of asymmetric cations with a moderate birefringence.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18977
_journal_page_last               18983
_journal_paper_doi               10.1039/c6dt03761e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'B3 Bi2 Ga O11 Pb2'
_chemical_formula_weight         1110.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-08-29 deposited with the CCDC.
2016-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.238(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.318(5)
_cell_length_b                   8.868(3)
_cell_length_c                   6.779(2)
_cell_measurement_reflns_used    1070
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.58
_cell_volume                     1041.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3148
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    68.539
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    7.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_refine_diff_density_max         4.659
_refine_diff_density_min         -5.432
_refine_diff_density_rms         2.519
_refine_ls_extinction_coef       0.00136(12)
_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   1.179
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1207
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                1042
_reflns_number_total             1207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03761e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041136.cif.
;
_cod_original_cell_volume        1041.0(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7041136