Pb(OF)Cu<sub>3</sub>(SeO<sub>3</sub>)<sub>2</sub>(NO<sub>3</sub>): a selenite fluoride nitrate with a breathing kagomé lattice.
Zhang, Mengsi; Zhao, Zhiying; Zhang, Wanwan; Li, Jinyang; Huang, Xiaoying; He, Zhangzhen; Chemical communications (Cambridge, England) 56 (2020) 11965–11968; doi:10.1039/d0cc03684f

data_7127115
_publ_section_title
;
 Pb(OF)Cu<sub>3</sub>(SeO<sub>3</sub>)<sub>2</sub>(NO<sub>3</sub>): a
 selenite fluoride nitrate with a breathing kagom\'e lattice.
;
_journal_issue                   80
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11965
_journal_page_last               11968
_journal_paper_doi               10.1039/d0cc03684f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '0.67(Cu4.5 F1.5 N1.5 O15 Pb1.5 Se3)'
_chemical_formula_sum            'Cu3 F N O10 Pb Se2'
_chemical_formula_weight         748.74
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_atom_sites_solution_primary     direct
_audit_creation_date             2019-01-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-01-28 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   6.69730(10)
_cell_length_b                   6.69730(10)
_cell_length_c                   18.5548(3)
_cell_measurement_reflns_used    2844
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.1680
_cell_measurement_theta_min      3.2790
_cell_volume                     720.753(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -118.00  62.00   0.50    5.00    --  -28.00  45.00 270.00  360
  2  \w   -118.00  62.00   0.50    5.00    --  -28.00  45.00 180.00  360
  3  \w   -118.00  62.00   0.50    5.00    --  -28.00  45.00  90.00  360
  4  \w   -118.00 -93.00   0.50    5.00    --  -28.00  45.00   0.00   50
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0220887000
_diffrn_orient_matrix_UB_12      -0.0671880000
_diffrn_orient_matrix_UB_13      0.0248215000
_diffrn_orient_matrix_UB_21      -0.0743640000
_diffrn_orient_matrix_UB_22      -0.1009954000
_diffrn_orient_matrix_UB_23      -0.0197506000
_diffrn_orient_matrix_UB_31      0.0945704000
_diffrn_orient_matrix_UB_32      0.0153437000
_diffrn_orient_matrix_UB_33      -0.0213315000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            3679
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.540
_diffrn_reflns_theta_min         3.294
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    31.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    5.175
_exptl_crystal_description       block
_exptl_crystal_F_000             999
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.488(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         708
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0146
_refine_ls_R_factor_gt           0.0146
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0213P)^2^+1.8800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0355
_refine_ls_wR_factor_ref         0.0355
_reflns_Friedel_coverage         0.986
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                705
_reflns_number_total             708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03684f2.cif
_cod_data_source_block           pb(of)cu3(seo3)2(no3)
_cod_depositor_comments          'Adding full bibliography for 7127115.cif.'
_cod_original_cell_volume        720.75(2)
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               7127115
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C11 H10 N O'
_shelx_estimated_absorpt_t_max   0.364
_shelx_estimated_absorpt_t_min   0.330
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.50
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.512(9)
 0.488(9)
;
_shelx_res_checksum              68038
_shelx_hkl_checksum              72060
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.566
_oxdiff_exptl_absorpt_empirical_full_min 0.778