NH4(B6PO10(OH)4)·H2O: Exhibiting the Largest Birefringence in Borophosphates
Yu, Hongwei; Yu, Su-Juan; Wu, Hongping; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng; Chemical Communications  (2022) –; doi:10.1039/D2CC00084A

data_7129629
_publ_section_title
;
 NH4(B6PO10(OH)4)&#x00B7;H2O: Exhibiting the Largest Birefringence in
 Borophosphates
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00084A
_journal_year                    2022
_chemical_formula_moiety         'H10 B6 N O15 P'
_chemical_formula_sum            'B6 H10 N O15 P'
_chemical_formula_weight         359.92
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-01-03 deposited with the CCDC.	2022-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                71.03(2)
_cell_angle_beta                 73.98(2)
_cell_angle_gamma                67.40(2)
_cell_formula_units_Z            2
_cell_length_a                   8.012(6)
_cell_length_b                   9.267(6)
_cell_length_c                   10.018(7)
_cell_measurement_reflns_used    2883
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.46
_cell_volume                     639.6(8)
_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      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       '\f and \w 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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11065
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.102
_exptl_absorpt_correction_T_min  0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.005(2)
_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   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.7888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                1728
_reflns_number_total             2250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2cc00084a2.cif
_cod_data_source_block           mo_2020121101_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'H10 B6 N O15 P'
_cod_database_code               7129629