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_7055901
_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         '2(C40 H20 Cl20 Mn6 O26), C20 H12'
_chemical_formula_sum            'C100 H52 Cl40 Mn12 O52'
_chemical_formula_weight         4162.69
_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                109.625(3)
_cell_angle_beta                 111.342(2)
_cell_angle_gamma                98.625(3)
_cell_formula_units_Z            2
_cell_length_a                   19.8290(18)
_cell_length_b                   23.556(4)
_cell_length_c                   23.620(2)
_cell_measurement_reflns_used    89573
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      4.55
_cell_volume                     9202(2)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_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_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega 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  0.2126
_diffrn_reflns_av_unetI/netI     0.3154
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            89573
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         4.554
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.832688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'
_exptl_crystal_colour            black
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_exptl_crystal_description       prism
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_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.371
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2005
_refine_ls_number_reflns         35982
_refine_ls_number_restraints     684
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.3007
_refine_ls_R_factor_gt           0.0961
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0558P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.2168
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10934
_reflns_number_total             35982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj03097a2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7055900--7055901.cif.'
_cod_original_cell_volume        9201.3(18)
_cod_database_code               7055901
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              43378