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_7045480
_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_moiety         'C38 H36 B F2 N4, B F4, C H Cl3, 0.5(C H Cl3)'
_chemical_formula_sum            'C39.5 H37.5 B2 Cl4.5 F6 N4'
_chemical_formula_weight         863.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-14 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.5460(9)
_cell_length_b                   31.9600(12)
_cell_length_c                   11.6400(4)
_cell_measurement_reflns_used    109808
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      27.950
_cell_measurement_theta_min      1.274
_cell_volume                     8015.4(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)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'Area detector \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1654
_diffrn_reflns_av_unetI/netI     0.1114
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            109808
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.950
_diffrn_reflns_theta_min         1.274
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.815050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       needle
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         9554
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1827
_refine_ls_R_factor_gt           0.0697
_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^)+(0.0704P)^2^+27.3201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.2183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4507
_reflns_number_total             9554
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04575a2.cif
_cod_data_source_block           Compound_4a
_cod_depositor_comments
'Adding full bibliography for 7045479--7045482.cif.'
_cod_original_formula_sum        'C39.50 H37.50 B2 Cl4.50 F6 N4'
_cod_database_code               7045480
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              41636