Self-Assembled Hexameric Water Clusters Stabilized by a Cyano-Bridged Trimetallic Complex
Mukhopadhyay, Uday; Bernal, Ivan; Crystal Growth & Design 5 (2005) 1687–; doi:10.1021/cg0501940

data_4505221
_publ_section_title
;
 Self-Assembled Hexameric Water Clusters Stabilized by a Cyano-Bridged
 Trimetallic Complex
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1687
_journal_paper_doi               10.1021/cg0501940
_journal_volume                  5
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C14 H30 Cu1 Mo1 N8 O3'
_chemical_formula_sum            'C14 H30 Cu Mo0.5 N8 O3'
_chemical_formula_weight         469.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.80(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.735(5)
_cell_length_b                   9.323(3)
_cell_length_c                   20.978(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     4034.5(19)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.027241
_diffrn_orient_matrix_UB_12      -0.028023
_diffrn_orient_matrix_UB_13      0.040117
_diffrn_orient_matrix_UB_21      0.03237
_diffrn_orient_matrix_UB_22      0.075343
_diffrn_orient_matrix_UB_23      -0.008363
_diffrn_orient_matrix_UB_31      -0.023663
_diffrn_orient_matrix_UB_32      0.071013
_diffrn_orient_matrix_UB_33      0.024829
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4191
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.4
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         3964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+3.2756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.062
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                3268
_reflns_number_total             3964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0501940si20050712_101701.cif
_cod_data_source_block
;
;
_cod_original_cell_volume        4034.7(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C14 H30 Cu Mo0.50 N8 O3'
_cod_database_code               4505221
_diffrn_standards_decay_corr_max 1
_diffrn_standards_decay_corr_min 1