Combined influence of hydrogen bonds and π‒π interactions on the assembly of five manganese coordination polymers with magnetic properties
Ye, Run-Ping; Zhang, Xin; Qin, Ye-Yan; Yao, Yuan-Gen; CrystEngComm 19 (2017) 1658–; doi:10.1039/C7CE00004A

data_7227719
_publ_section_title
;
 Combined influence of hydrogen bonds and \p--\p interactions on the
 assembly of five manganese coordination polymers with magnetic properties
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1658
_journal_paper_doi               10.1039/C7CE00004A
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C21 H13 Mn N2 O5'
_chemical_formula_sum            'C21 H13 Mn N2 O5'
_chemical_formula_weight         428.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-23 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.1556
_cell_volume                     1650.65(18)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12176
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.796
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_description       Prism
_exptl_crystal_F_000             987
_exptl_crystal_size_max          0.8000
_exptl_crystal_size_mid          0.5000
_exptl_crystal_size_min          0.3000
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0435P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0930
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2988
_reflns_number_total             3766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00004a2.cif
_cod_data_source_block           Compound-5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227715--7227719.cif.
;
_cod_database_code               7227719
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              74135