Syntheses, structures, and magnetic properties of three new cyano-bridged complexes based on the [Mn(CN)6](3-) building block.
Zhang, Shao-Liang; Zhao, Xin-Hua; Wang, Xin-Yi; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15189–15197; doi:10.1039/c5dt00038f

data_7034491
_publ_section_title
;
 Syntheses, structures, and magnetic properties of three new cyano-bridged
 complexes based on the [Mn(CN)6](3-) building block.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15189
_journal_page_last               15197
_journal_paper_doi               10.1039/c5dt00038f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C57 H95 N27 O10 Mn5'
_chemical_formula_sum            'C57 H95 Mn5 N27 O10'
_chemical_formula_weight         1593.23
_chemical_melting_point          ?
_chemical_name_common            MnN5Me-Mn(CN)6
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2015-01-06 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                100.383(8)
_cell_angle_beta                 90.651(8)
_cell_angle_gamma                108.525(8)
_cell_formula_units_Z            2
_cell_length_a                   11.467(6)
_cell_length_b                   17.402(10)
_cell_length_c                   20.493(11)
_cell_measurement_reflns_used    1511
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.48
_cell_measurement_theta_min      2.52
_cell_volume                     3804(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker ApexDuo'
_diffrn_measurement_method       'phi and 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  0.0783
_diffrn_reflns_av_sigmaI/netI    0.1750
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21066
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.9412
_exptl_absorpt_correction_T_min  0.8798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1622
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         13371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1910
_refine_ls_R_factor_gt           0.0842
_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^)+(0.0697P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.2079
_reflns_number_gt                5818
_reflns_number_total             13371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00038f2.cif
_cod_data_source_block           MnN5Me-Mn(CN)6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7034489--7034491.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7034491