Crystal structure of 2^10^,2^20^-bis(2,6-dichlorophenyl)-4,7,12,15-tetraoxa-2(5,15)-nickel(II)porpyhrina-1,3(1,2)-dibenzena-cycloheptadecaphane-9-yne dichloromethane monosolvate
Peters, Morten K.; Näther, Christian; Herges, Rainer; Acta Crystallographica Section E 75 (2019) 925–929; doi:10.1107/S2056989019007527

data_2242965
_publ_section_title
;
 Crystal structure of
 2^10^,2^20^-bis(2,6-dichlorophenyl)-4,7,12,15-tetraoxa-2(5,15)-nickel(II)porpyhrina-1,3(1,2)-dibenzena-cycloheptadecaphane-9-yne
 dichloromethane monosolvate
;
_journal_coeditor_code           WM5502
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              925
_journal_page_last               929
_journal_paper_doi               10.1107/S2056989019007527
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ni (C52 H34 Cl4 N4 O4)] , C H2 Cl2'
_chemical_formula_moiety         'C52 H34 Cl4 N4 Ni O4, C H2 Cl2'
_chemical_formula_sum            'C53 H36 Cl6 N4 Ni O4'
_chemical_formula_weight         1064.27
_chemical_name_systematic
;2^10^,2^20^-Bis(2,6-dichlorophenyl)-4,7,12,15-tetraoxa-2(5,15)-nickel(II)porpyhrina-1,3(1,2)-dibenzena-cycloheptadecaphane-9-yne dichloromethane
monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90.039(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.4185(3)
_cell_length_b                   24.9658(4)
_cell_length_c                   24.3053(5)
_cell_measurement_reflns_used    41412
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.303
_cell_measurement_theta_min      1.321
_cell_volume                     9356.0(3)
_computing_cell_refinement
;
X-AREA (Stoe, 2008)
;
_computing_data_collection
;
X-AREA (Stoe, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe, 2008)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2014)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40366
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.004
_diffrn_reflns_theta_min         1.321
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.9556
_exptl_absorpt_correction_T_min  0.7611
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-RED and X-SHAPE; Stoe, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       block
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         17160
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0618P)^2^+2.2115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                14957
_reflns_number_total             17160
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5502sup1.cif
_cod_data_source_block           I
_cod_database_code               2242965
_shelx_hkl_checksum              16612
_shelx_res_checksum              95003
_shelxl_version_number           2.014
_cod_database_fobs_code 2242965