Metal–Organic Framework H-Bonded Like a Polycatenane: Coexistence of Acyclic Water Trimer and Nonamer
Ghosh, Sujit K.; Bharadwaj, Parimal K.; Inorganic Chemistry 44 (2005) 5553–5555; doi:10.1021/ic050727u

data_4309386
_publ_section_title
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 Metal--Organic Framework H-Bonded Like a Polycatenane: Coexistence of
 Acyclic Water Trimer and Nonamer
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_journal_coden_ASTM              INOCAJ
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5553
_journal_page_last               5555
_journal_paper_doi               10.1021/ic050727u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C78 H84 N12 Ni3 O39'
_chemical_formula_sum            'C26 H28 N4 Ni O13'
_chemical_formula_weight         663.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 104.832(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            12
_cell_length_a                   24.730(5)
_cell_length_b                   19.895(2)
_cell_length_c                   17.257(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.04
_cell_volume                     8208(3)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54336
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        <0.05
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.9184
_exptl_absorpt_correction_T_min  0.8843
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flake type'
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1309
_refine_ls_number_reflns         20256
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0659P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                15698
_reflns_number_total             20256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050727usi20050509_123607.cif
_cod_data_source_block           {(3dpeH2)_[Ni(pdc)2]3.15H2O}1
_cod_depositor_comments
;
The following automatic conversions were performed:
_cell_measurement_temperature value '100K' changed to '100' - value
should be numeric, i.e.'FLOAT or 'INT' without temperature
units.
_diffrn_ambient_temperature value '100K' changed to '100' -
value should be numeric, i.e.'FLOAT or 'INT' without temperature
units.
Automatic conversion script
Id: cif_fix_values 1391 2010-09-07 12:51:13Z saulius 
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_cod_original_cell_volume        8208(4)
_cod_database_code               4309386