Boron calixphyrin complexes: exploring the coordination chemistry of a BODIPY/porphyrin hybrid.
Tay, Aaron Chin Yit; Frogley, Benjamin J.; Ware, David C.; Brothers, Penelope J.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 3388–3399; doi:10.1039/c7dt04575a

data_7045481
_publ_section_title
;
 Boron calixphyrin complexes: exploring the coordination chemistry of a
 BODIPY/porphyrin hybrid.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3388
_journal_page_last               3399
_journal_paper_doi               10.1039/c7dt04575a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C38 H35 B F2 N4'
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
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_audit_update_record
;
2017-11-26 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_length_c                   17.2769(17)
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_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      27.959
_cell_measurement_theta_min      1.808
_cell_volume                     3073.5(5)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
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_diffrn_ambient_temperature      99(2)
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_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II'
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_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36247
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.959
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5774
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane/n-hexane'
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_refine_diff_density_min         -0.210
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_refine_ls_abs_structure_details
;
 Flack x determined using 1190 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.9(7)
_refine_ls_extinction_coef       0.021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1619
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0623P)^2^+0.4399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1582
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                3605
_reflns_number_total             7300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04575a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7045479--7045482.cif.'
_cod_database_code               7045481
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              42777