Organophosphorus-B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub> adducts: towards new solid-state emitting materials.
Regulska, Elzbieta; Christ, Sonja; Zimmermann, Johannes; Rominger, Frank; Hernandez-Sosa, Gerardo; Romero-Nieto, Carlos; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12803–12807; doi:10.1039/c9dt02258a

data_7700530
_publ_section_title
;
 Organophosphorus-B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub> adducts:
 towards new solid-state emitting materials.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12803
_journal_page_last               12807
_journal_paper_doi               10.1039/c9dt02258a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C39 H16 B F15 N O P'
_chemical_formula_weight         841.31
_chemical_name_common            '2b in manuscript'
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-03-20 deposited with the CCDC.    2019-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.823(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9754(15)
_cell_length_b                   30.114(3)
_cell_length_c                   10.9427(16)
_cell_measurement_reflns_used    4245
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.82
_cell_volume                     3270.2(8)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)'
_computing_data_reduction        ;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            22471
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.208
_diffrn_reflns_theta_min         4.318
_diffrn_source                   'Genix3D Cu HF'
_exptl_absorpt_coefficient_mu    1.882
_exptl_absorpt_correction_T_max  1.919
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light yellow/brown'
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       bricks
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.19(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1112
_refine_ls_number_reflns         7213
_refine_ls_number_restraints     1618
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+2.4113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0945
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                6688
_reflns_number_total             7213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02258a2.cif
_cod_data_source_block           soc1
_cod_depositor_comments
'Adding full bibliography for 7700529--7700530.cif.'
_cod_database_code               7700530
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.749
_shelx_estimated_absorpt_t_max   0.925
_exptl_absorpt_special_details   'X-Area LANA 1.70.0.0 (STOE, 2017)'
_shelx_res_checksum              96075