A well-resolved discrete dodecameric water cluster in a metal‒organic complex
Song, Hui-Hua; Ma, Bao-Qing; CrystEngComm 9 (2007) 625–; doi:10.1039/b703185h

data_7202854
_publ_section_title
;
 A well-resolved discrete dodecameric water cluster in a metal--organic
 complex
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              625
_journal_paper_doi               10.1039/b703185h
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C35 H42 Cl2 N7 O16 Zn'
_chemical_formula_weight         953.03
_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                108.102(2)
_cell_angle_beta                 104.842(2)
_cell_angle_gamma                91.297(2)
_cell_formula_units_Z            4
_cell_length_a                   11.5080(14)
_cell_length_b                   19.262(2)
_cell_length_c                   20.466(2)
_cell_measurement_temperature    153(2)
_cell_volume                     4142.3(8)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'SMART CCD 1000'
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38416
_diffrn_reflns_theta_full        28.80
_diffrn_reflns_theta_max         28.80
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   'Face index'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1239
_refine_ls_number_reflns         19257
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0655P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                10411
_reflns_number_total             19257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703185h.txt
_cod_data_source_block           abs
_cod_original_cell_volume        4142.5(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202854