A new one-dimensional coordination polymer of 5-(1,3-dioxo-4,5,6,7-tetraphenylisoindolin-2-yl)isophthalic acid with manganese
Wang, Jing; Jia, Chunmei; Feng, Xiao; Yuan, Wenbing; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615014217

data_2020074
_publ_section_title
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 A new one-dimensional coordination polymer of
 5-(1,3-dioxo-4,5,6,7-tetraphenylisoindolin-2-yl)isophthalic acid with
 manganese
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_journal_coeditor_code           DT3035
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
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_journal_paper_doi               10.1107/S2053229615014217
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Mn (C40 H23 N1 O6) (C H4 O) (C3 H7 N O)], C3 H7 NO'
_chemical_formula_moiety         'C44 H34 Mn N2 O8, C3 H7 NO'
_chemical_formula_sum            'C47 H41 Mn N3 O9'
_chemical_formula_weight         846.77
_chemical_name_systematic
'<i>catena</i>-Poly[[(dimethylformamide-\k<i>O</i>)[\m~3~-5-(1,3-dioxo-4,5,6,7-tetraphenylisoindolin-2-yl)isophthalato-\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^:<i>O</i>^3'^](methanol-\k<i>O</i>)manganese(III)] dimethylformamide monosolvate]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.673(5)
_cell_angle_beta                 98.120(4)
_cell_angle_gamma                110.761(5)
_cell_formula_units_Z            2
_cell_length_a                   10.3336(4)
_cell_length_b                   14.3984(10)
_cell_length_c                   15.2649(8)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.34
_cell_volume                     2097.8(2)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
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_computing_data_reduction
;
SAINT (Bruker, 2014)
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_computing_molecular_graphics
;
XP in SHELXL (Sheldrick, 2008)
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_computing_publication_material
;
APEX2 (Bruker, 2014)
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_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
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_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14942
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7389
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.0700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                5223
_reflns_number_total             7389
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            dt3035sup1.cf
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
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_cod_database_code               2020074
_cod_database_fobs_code 2020074