Crystal structure of 2,3,9,10,16,17,23,24-octakis(2,6-dimethylphenoxy)phthalocyanine - trichloromethane (1/2), C98H84Cl6N8O8
Xin, Wang; Qingyun, Liu; Liguo, Yang; Nana, Liu; Yongsheng, Niu; Aimin, Wei; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 981–983; doi:10.1515/ncrs-2018-0005

data_8106370
_publ_section_title
;
 Crystal structure of
 2,3,9,10,16,17,23,24-octakis(2,6-dimethylphenoxy)phthalocyanine -
 trichloromethane (1/2), C98H84Cl6N8O8
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              981
_journal_page_last               983
_journal_paper_doi               10.1515/ncrs-2018-0005
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C98 H84 Cl6 N8 O8'
_chemical_formula_weight         1714.43
_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   mixed
_cell_angle_alpha                109.242(4)
_cell_angle_beta                 95.119(3)
_cell_angle_gamma                103.798(3)
_cell_formula_units_Z            1
_cell_length_a                   8.3431(3)
_cell_length_b                   16.1109(6)
_cell_length_c                   18.1405(7)
_cell_measurement_reflns_used    7017
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.524
_cell_measurement_theta_min      2.316
_cell_volume                     2197.93(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14028
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        63.491
_diffrn_reflns_theta_max         63.491
_diffrn_reflns_theta_min         3.031
_exptl_absorpt_coefficient_mu    2.280
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.803
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.00007(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         7069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0595
_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^)+(0.0799P)^2^+2.9683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1689
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5641
_reflns_number_total             7069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0005_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        2197.92(16)
_cod_database_code               8106370
_shelx_res_checksum              92520
_shelx_hkl_checksum              93692