The crystal structure of 5,10,15,20-tetrakis(4-(tert-butyl)phenyl)porphyrin-21,23-diido-κ4 N 4-naphthalocyanido-κ4 N 4-neodymium(IV) - chloroform (1/6) C114H90N12Cl18Nd
Liguo, Yang; Xin, Wang; Jiaqi, Fu; Xinyu, Ji; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 9–12; doi:10.1515/ncrs-2022-0405

data_8107338
_publ_section_title
;
 The crystal structure of
 5,10,15,20-tetrakis(4-(tert-butyl)phenyl)porphyrin-21,23-diido-\k4 N
 4-naphthalocyanido-\k4 N 4-neodymium(IV) - chloroform (1/6)
 C114H90N12Cl18Nd
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              9
_journal_page_last               12
_journal_paper_doi               10.1515/ncrs-2022-0405
_journal_volume                  238
_journal_year                    2023
_chemical_formula_sum            'C114 H90 Cl18 N12 Nd'
_chemical_formula_weight         2410.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                79.600(3)
_cell_angle_beta                 68.752(4)
_cell_angle_gamma                68.572(3)
_cell_formula_units_Z            2
_cell_length_a                   17.3389(7)
_cell_length_b                   18.7671(5)
_cell_length_c                   19.1454(8)
_cell_measurement_reflns_used    12140
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.0854
_cell_measurement_theta_min      3.1405
_cell_volume                     5396.7(4)
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32924
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        64.994
_diffrn_reflns_theta_max         64.994
_diffrn_reflns_theta_min         3.143
_exptl_absorpt_coefficient_mu    8.209
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_refine_diff_density_max         3.485
_refine_diff_density_min         -1.668
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1346
_refine_ls_number_reflns         18316
_refine_ls_number_restraints     4974
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1203P)^2^+14.1108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.1979
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15648
_reflns_number_total             18316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0405_suppl.cif
_cod_data_source_block           Nd-1
_cod_database_code               8107338
_shelx_res_checksum              53389
_shelx_hkl_checksum              67184