Assembly of Mn(III) Schiff Base Complexes with Heptacyanorhenate (IV)
Sukhikh, T.S.; Vostrikova, K.E.; Inorganics 5 (2017) 59–; doi:10.3390/inorganics5030059

data_1556526
_publ_section_title
;
 Assembly of Mn(III) Schiff Base Complexes with Heptacyanorhenate (IV)
;
_journal_name_full               Inorganics
_journal_page_first              59
_journal_paper_doi               10.3390/inorganics5030059
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety
'C103 H108 Mn5 N17 O13 Re, C21 H28 Mn N2 O4, 2(F6 P), 3(C3 H8 O)'
_chemical_formula_sum            'C133 H160 F12 Mn6 N19 O20 P2 Re'
_chemical_formula_weight         3150.51
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 93.370(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.7380(7)
_cell_length_b                   20.5122(6)
_cell_length_c                   29.8804(9)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    298
_cell_measurement_theta_max      40.22
_cell_measurement_theta_min      2.45
_cell_volume                     14524.2(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41496
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        40.289
_diffrn_reflns_theta_max         40.289
_diffrn_reflns_theta_min         2.312
_exptl_absorpt_coefficient_mu    6.609
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.4140
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      .
_exptl_crystal_description       prism
_exptl_crystal_F_000             6424
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1053
_refine_ls_number_reflns         8642
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1664
_refine_ls_R_factor_gt           0.1082
_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^)+506.5970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2250
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5302
_reflns_number_total             8642
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cd5_kv911.cif
_cod_data_source_block           kv911
_cod_database_code               1556526
_shelx_estimated_absorpt_t_max   0.480
_shelx_estimated_absorpt_t_min   0.400
_shelx_res_checksum              11486
_shelx_hkl_checksum              66022
_olex2_submission_special_instructions 'No special instructions were received'