An Interesting Six-Connected 3D Nanowater Framework Constructed from Turbine-Type (H2O)18Clusters Based on a Mn(III) Complex
Li, Chun-Hong; Huang, Kun-Lin; Dou, Jian-Min; Chi, Ying-Nan; Xu, Yan-Qing; Shen, Long; Wang, Da-Qi; Hu, Chang-Wen; Crystal Growth & Design 8 (2008) 3141–; doi:10.1021/cg800504a

data_4503796
_publ_section_title
;
 An Interesting Six-Connected 3D Nanowater Framework Constructed from
 Turbine-Type (H2O)18Clusters Based on a Mn(III) Complex
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3141
_journal_paper_doi               10.1021/cg800504a
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C18 H24 Cl Mn N2 O7'
_chemical_formula_weight         470.78
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   26.501(3)
_cell_length_b                   26.501(3)
_cell_length_c                   16.0276(19)
_cell_measurement_reflns_used    2166
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.456
_cell_measurement_theta_min      2.67
_cell_volume                     9748.2(19)
_computing_cell_refinement       'Bruker SMART(Siemens, 1996)'
_computing_data_collection       'Bruker SMART(Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT(Siemens, 1996)'
_computing_molecular_graphics    'Bruker SHELXTL(Sheldrick, 1997b)'
_computing_publication_material  'Bruker SHELXTL(Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0828
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17135
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.8734
_exptl_absorpt_correction_T_min  0.7079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4392
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0884P)^2^+26.7130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1901
_reflns_number_gt                2166
_reflns_number_total             3805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800504a_si_002.cif
_cod_data_source_block           050904d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        9748.5(19)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4503796