Direct Bi3±-Bi3+ contacts mediated by lone pairs in the HP-BiNiO(PO4) polymorph
Colmont, Marie; Zadoya, Anastasiya; Darie, Céline; Domingos, Cyril; Leclercq, Bastien; Mentré, Olivier; CrystEngComm 23 (2021) 5124–5130; doi:10.1039/D1CE00802A

data_7243110
_publ_section_title
;
 Direct Bi3+--Bi3+ contacts mediated by lone pairs in the HP-BiNiO(PO4)
 polymorph
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5124
_journal_page_last               5130
_journal_paper_doi               10.1039/D1CE00802A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'Bi2 Ni2 O10 P2'
_chemical_formula_weight         757.3
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2021-06-02 deposited with the CCDC.	2021-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                83.817(2)
_cell_angle_beta                 110.727(2)
_cell_angle_gamma                123.412(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4211(4)
_cell_length_b                   6.5606(4)
_cell_length_c                   5.1633(3)
_cell_measurement_temperature    293
_cell_volume                     195.03(2)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'BRUKER D8 ADVANCE'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Copper
_exptl_absorpt_coefficient_mu    96.866
_exptl_crystal_density_diffrn    6.4476
_exptl_crystal_description       powder
_exptl_crystal_F_000             332
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        119.685
_pd_meas_2theta_range_min        5.000
_pd_meas_number_of_points        5615
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        119.685
_pd_proc_2theta_range_min        12.497
_pd_proc_ls_background_function
'Manual background combined with 11 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0281
_pd_proc_ls_prof_wR_expected     0.0107
_pd_proc_ls_prof_wR_factor       0.0376
_refine_diff_density_max         2.23
_refine_diff_density_min         -2.23
_refine_ls_goodness_of_fit_all   3.53
_refine_ls_number_constraints    0
_refine_ls_number_parameters     49
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.0133
_refine_ls_shift/su_mean         0.0023
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0483
_refine_ls_wR_factor_gt          0.0483
_cod_data_source_file            d1ce00802a2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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 

 Adding full bibliography for 7243110.cif.
;
_cod_database_code               7243110