Carbyne decorated porphyrins.
Frogley, Benjamin J.; Hill, Anthony F.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 12390–12400; doi:10.1039/d0dt02809f

data_7705247
_publ_section_title
;
 Carbyne decorated porphyrins.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12390
_journal_page_last               12400
_journal_paper_doi               10.1039/d0dt02809f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C116 H114 B4 N28 O8 W4, 4(C7 H16)'
_chemical_formula_sum            'C144 H178 B4 N28 O8 W4'
_chemical_formula_weight         3207.77
_chemical_properties_physical    Heat-sensitive,Light-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-08 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.505(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5844(3)
_cell_length_b                   27.3756(8)
_cell_length_c                   28.6573(7)
_cell_measurement_reflns_used    6343
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      70.2460
_cell_measurement_theta_min      4.5560
_cell_volume                     8189.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 8.1297
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            24386
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.588
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       needle
_exptl_crystal_F_000             3236
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.019
_refine_diff_density_max         1.156
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         14399
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0655P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10683
_reflns_number_total             14399
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02809f2.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
'Adding full bibliography for 7705247--7705250.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705247
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              62470
_shelx_fab_checksum              58977