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

data_7212859
_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            'C132 H116 Mn4 N8 Na4 O22'
_chemical_formula_weight         2478.04
_chemical_name_common            (Na2Mn2(biphen)4(EtOH)3(3-cnp)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                84.81(3)
_cell_angle_beta                 77.73(3)
_cell_angle_gamma                81.07(3)
_cell_formula_units_Z            1
_cell_length_a                   11.293(2)
_cell_length_b                   15.606(3)
_cell_length_c                   17.596(4)
_cell_measurement_reflns_used    6267
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.9590
_cell_volume                     2988.2(11)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
1 omega -76.00 -47.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- -17.2341 127.0000 70.0000 29
2 omega -78.00 -37.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- -17.2341 179.0000 90.0000 41
3 omega -10.00 90.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 19.5778 77.0000 0.0000 100
4 omega -53.00 38.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 19.5778 -37.0000 90.0000 91
5 omega -45.00 48.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 19.5778 -77.0000 -120.0000 93
6 omega 67.00 94.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 19.5778 179.0000 -180.0000 27
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0026780000
_diffrn_orient_matrix_UB_12      0.0262090000
_diffrn_orient_matrix_UB_13      -0.0348607000
_diffrn_orient_matrix_UB_21      -0.0218384000
_diffrn_orient_matrix_UB_22      0.0371446000
_diffrn_orient_matrix_UB_23      0.0220516000
_diffrn_orient_matrix_UB_31      0.0610700000
_diffrn_orient_matrix_UB_32      0.0075870000
_diffrn_orient_matrix_UB_33      -0.0025014000
_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  0.0779
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23677
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.9590
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82628
_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    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         10920
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1580
_refine_ls_R_factor_gt           0.0814
_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^)+(0.0364P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                5906
_reflns_number_total             10920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00218f.txt
_cod_data_source_block           3
_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        2988.3(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7212859