Guest Inclusion and Interpenetration Tuning of Cd(II)/Mn(II) Coordination Grid Networks Assembled from a Rigid Linear Diimidazole Schiff Base Ligand
Qing Wang; Jianyong Zhang; Chun-Feng Zhuang; Yu Tang; Cheng-Yong Su; Inorganic Chemistry 48 (2009) 287–295; doi:10.1021/ic801770n

data_4301128
_publ_section_title
;
Guest Inclusion and Interpenetration Tuning of Cd(II)/Mn(II) Coordination
Grid Networks Assembled from a Rigid Linear Diimidazole Schiff Base Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              287
_journal_page_last               295
_journal_paper_doi               10.1021/ic801770n
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C46 H39 F6 Mn N12 O6 S2'
_chemical_formula_weight         1088.95
_chemical_name_systematic
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 ? 
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_space_group_IT_number           29
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.6 (release 13-10-2006 CrysAlis171 .NET)
(compiled Oct 13 2006,15:01:58)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.6 (release 13-10-2006 CrysAlis171 .NET)
(compiled Oct 13 2006,15:01:58)
;
_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.6 (release 13-10-2006 CrysAlis171 .NET)
(compiled Oct 13 2006,15:01:58)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Germini S Ultra'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
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_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.442
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.6 (release 13-10-2006 CrysAlis171 .NET)
(compiled Oct 13 2006,15:01:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2232
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_exptl_crystal_size_mid          0.35
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_refine_diff_density_min         -0.463
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.284(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
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_refine_ls_number_parameters     659
_refine_ls_number_reflns         10293
_refine_ls_number_restraints     1
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_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+0.6060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                8637
_reflns_number_total             10293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801770n_si_001_02.cif
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_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4868.0
_cod_database_code               4301128