Polynuclear Complexes of Ligands Containing in Situ Formed Oxazinane and Oxazolidine Rings with Appended Alkoxyl and Phenol Groups
Ding, Caixia; Zeng, Fanhua; Ni, Jia; Wang, Bingwu; Xie, Yongshu; Crystal Growth & Design 12 (2012) 2089–; doi:10.1021/cg300096n

data_4506028
_publ_section_title
;
 Polynuclear Complexes of Ligands Containing in Situ Formed Oxazinane and
 Oxazolidine Rings with Appended Alkoxyl and Phenol Groups
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2089
_journal_paper_doi               10.1021/cg300096n
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C321.4 H385.4 N25.4 Na8 O84 S10.6 Zn20'
_chemical_formula_weight         7780.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.4430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.148(2)
_cell_length_b                   15.2270(16)
_cell_length_c                   57.720(5)
_cell_measurement_reflns_used    1951
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.319
_cell_measurement_theta_min      2.315
_cell_volume                     17516(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.1269
_diffrn_reflns_av_sigmaI/netI    0.3184
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            44463
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.9026
_exptl_absorpt_correction_T_min  0.7852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8042
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.944
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1147
_refine_ls_number_reflns         15126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.1159
_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^)+(0.1376P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2582
_reflns_number_gt                5263
_reflns_number_total             15126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300096n_si_004.cif
_cod_data_source_block           101003a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C321.40 H385.40 N25.40 Na8 O84 S10.60 Zn20'
_cod_database_code               4506028