Water Clusters Gather Luminescent Zinc(II) Complexes around Hydrogen-Bonded Framework Structures and Associated Fluorescence Modulation
Das, Sanjib; Bharadwaj, Parimal K.; Crystal Growth & Design 6 (2006) 187–; doi:10.1021/cg050263a

data_4504527
_publ_section_title
;
 Water Clusters Gather Luminescent Zinc(II) Complexes around
 Hydrogen-Bonded Framework Structures and Associated Fluorescence
 Modulation
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              187
_journal_paper_doi               10.1021/cg050263a
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C36 H44 N4 O8 Zn1'
_chemical_formula_sum            'C36 H44 N4 O8 Zn'
_chemical_formula_weight         726.12
_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                90.00
_cell_angle_beta                 104.66(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.438(5)
_cell_length_b                   11.626(5)
_cell_length_c                   17.477(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      +28.0
_cell_measurement_theta_min      -28.0
_cell_volume                     3428(2)
_computing_cell_refinement       'SAINT 6.45 (Brucker, 2003)'
_computing_data_collection       'SMART 5.628 (Brucker, 2003)'
_computing_data_reduction        'SAINT 6.45 (Brucker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Brucker 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  0.0770
_diffrn_reflns_av_sigmaI/netI    0.1128
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22250
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        <0.05
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.9335
_exptl_absorpt_correction_T_min  0.9060
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular parallelopiped'
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         8498
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1140P)^2^+3.6274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2333
_reflns_number_gt                5195
_reflns_number_total             8498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050263asi20050611_100415.cif
_cod_data_source_block           '[Zn(phen)(dca)2].3H2O.EtOH(3)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '100(2)K' was changed to
'100(2)' - the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '100(2)K' was
changed to '100(2)' - the value should be numeric and without a unit
designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C36 H44 N4 O8 Zn1'
_cod_database_code               4504527