Alternating bimetallic Na/Mn covalent and ionic chains
Berg, Nelly; Jones, Leigh F.; CrystEngComm 12 (2010) 3518–; doi:10.1039/c0ce00218f

data_7212857
_publ_section_title
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 Alternating bimetallic Na/Mn covalent and ionic chains
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3518
_journal_paper_doi               10.1039/c0ce00218f
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C54 H58 Mn N2 Na O9'
_chemical_formula_weight         956.95
_chemical_name_common            '[Mn(biphen)2(3-pic)2][Na(EtOH)3(biphenH2)]'
_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
_cell_angle_alpha                86.90(3)
_cell_angle_beta                 78.51(3)
_cell_angle_gamma                69.14(3)
_cell_formula_units_Z            2
_cell_length_a                   10.350(2)
_cell_length_b                   11.989(2)
_cell_length_c                   21.671(4)
_cell_measurement_reflns_used    6839
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.8721
_cell_volume                     2462.0(10)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega 48.00 90.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 19.5778 77.0000 150.0000 42
2 omega -40.00 50.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 19.5778 -77.0000 30.0000 90
3 omega 6.00 83.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 19.5778 77.0000 -60.0000 77
4 omega -9.00 84.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 19.5778 77.0000 -150.0000 93
5 omega -48.00 46.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 19.5778 -77.0000 90.0000 94
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0477897000
_diffrn_orient_matrix_UB_12      -0.0575274000
_diffrn_orient_matrix_UB_13      -0.0107367000
_diffrn_orient_matrix_UB_21      0.0274789000
_diffrn_orient_matrix_UB_22      0.0253462000
_diffrn_orient_matrix_UB_23      -0.0275115000
_diffrn_orient_matrix_UB_31      0.0504671000
_diffrn_orient_matrix_UB_32      0.0075900000
_diffrn_orient_matrix_UB_33      0.0156116000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20423
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.8721
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         9016
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0610
_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^)+(0.0741P)^2^+0.0055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                6299
_reflns_number_total             9016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00218f.txt
_cod_data_source_block           3-picNa-Mnchain(4)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2462.1(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7212857