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

data_7212858
_publ_section_title
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 Alternating bimetallic Na/Mn covalent and ionic chains
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_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            'C67 H59 Mn2 N3 Na2 O10'
_chemical_formula_weight         1222.03
_chemical_name_common            (Na2Mn2(biphen)4(py)3(EtOH)2)n
_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                96.06(3)
_cell_angle_beta                 98.11(3)
_cell_angle_gamma                115.49(3)
_cell_formula_units_Z            2
_cell_length_a                   11.814(2)
_cell_length_b                   12.513(3)
_cell_length_c                   22.786(5)
_cell_measurement_reflns_used    5803
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.9409
_cell_volume                     2957.6(14)
_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 24.00 53.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- -17.3903 77.0000 30.0000 29
2 omega -9.00 39.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 19.7341 77.0000 -90.0000 48
3 omega -48.00 50.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 19.7341 -77.0000 30.0000 98
4 omega -50.00 50.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 19.7341 -77.0000 -60.0000 100
5 omega -6.00 86.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 19.7341 77.0000 150.0000 92
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0239606000
_diffrn_orient_matrix_UB_12      -0.0424771000
_diffrn_orient_matrix_UB_13      -0.0053608000
_diffrn_orient_matrix_UB_21      -0.0631644000
_diffrn_orient_matrix_UB_22      -0.0476428000
_diffrn_orient_matrix_UB_23      -0.0053932000
_diffrn_orient_matrix_UB_31      -0.0077219000
_diffrn_orient_matrix_UB_32      0.0033406000
_diffrn_orient_matrix_UB_33      -0.0310855000
_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  0.0477
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23081
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.9409
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99232
_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    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         10822
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                6185
_reflns_number_total             10822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00218f.txt
_cod_data_source_block           !
_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 
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_cod_original_cell_volume        2957.6(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7212858