The first alternating MnII‒MnIII 1D chain: structure, magnetic properties and catalytic oxidase activities
Ganguly, Sayantan; Kar, Paramita; Chakraborty, Maharudra; Ghosh, Ashutosh; New Journal of Chemistry 42 (2018) 9517–; doi:10.1039/C8NJ00414E

data_7057296
_publ_section_title
;
 The first alternating MnII--MnIII 1D chain: structure, magnetic
 properties and catalytic oxidase activities
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9517
_journal_paper_doi               10.1039/C8NJ00414E
_journal_volume                  42
_journal_year                    2018
_chemical_absolute_configuration UNKNOWN
_chemical_formula_moiety         '(C40 H34 Mn2 N6 O6), (Cl O4), 0.5(H2 O)'
_chemical_formula_sum            'C40 H35 Cl Mn2 N6 O10.5'
_chemical_formula_weight         913.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-14 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.480(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   14.724(2)
_cell_length_c                   13.436(2)
_cell_measurement_reflns_used    8067
_cell_measurement_temperature    257(2)
_cell_measurement_theta_max      26.054
_cell_measurement_theta_min      2.198
_cell_volume                     2197.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      257(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23090
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.054
_diffrn_reflns_theta_min         2.198
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.696
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             932
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_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Flack x determined using 2316 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8067
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+0.6691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1286
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.944
_reflns_Friedel_fraction_max     0.891
_reflns_number_gt                6150
_reflns_number_total             8067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00414e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057296.cif.
;
_cod_original_cell_volume        2197.1(6)
_cod_database_code               7057296
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.897
_shelx_res_checksum              91709