A perylene complex with a one-dimensional coordination polymer containing [Mn6O2(CHCl2COO)10(H2O)2] cluster units linked by 3,10-perylenequinone bridges
Kushch, Lyudmila A.; Kazakova, Anna V.; Mironova, Svetlana A.; Yagubskii, Eduard B.; Simonov, Sergey V.; Zorina, Leokadiya V.; Shibaeva, Rimma P.; Sadakov, Andrey V.; Mironov, Vladimir S.; New J. Chem. 41 (2017) 793–; doi:10.1039/C6NJ03097A

data_7055900
_publ_section_title
;
 A perylene complex with a one-dimensional coordination polymer containing
 [Mn6O2(CHCl2COO)10(H2O)2] cluster units linked by 3,10-perylenequinone
 bridges
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              793
_journal_paper_doi               10.1039/C6NJ03097A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C112 H80 Mn12 O47, 2(C6 H14)'
_chemical_formula_sum            'C124 H114 Mn12 O47'
_chemical_formula_weight         3015.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2016-11-16 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                89.444(5)
_cell_angle_beta                 83.294(4)
_cell_angle_gamma                82.777(5)
_cell_formula_units_Z            2
_cell_length_a                   14.2129(8)
_cell_length_b                   17.0556(10)
_cell_length_c                   26.8720(15)
_cell_measurement_reflns_used    11170
_cell_measurement_temperature    140(1)
_cell_measurement_theta_max      27.2998
_cell_measurement_theta_min      2.5219
_cell_volume                     6418.0(6)
_computing_cell_refinement       'CrysAlisPro 1.171.32.5 (OD, 2007)'
_computing_data_collection       'CrysAlisPro 1.171.32.5 (OD, 2007)'
_computing_data_reduction        'CrysAlisPro 1.171.32.5 (OD, 2007)'
_computing_molecular_graphics    'Mercury CSD 2.0 (Macrae et al., 2008)'
_computing_publication_material  'Mercury CSD 2.0 (Macrae et al., 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4752
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.793
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_unetI/netI     0.3759
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.793
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            56935
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.300
_diffrn_reflns_theta_min         4.080
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       needle
_exptl_crystal_F_000             3068
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1633
_refine_ls_number_reflns         22926
_refine_ls_number_restraints     740
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1903
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0691
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8488
_reflns_number_total             22926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj03097a2.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 7055900--7055901.cif.'
_cod_database_code               7055900
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              96231