In Situ Synthesis of Tetradentate Dye for Construction of Three-Dimensional Homochiral Phosphor.
Zhang, Jian; Wu, Tao; Feng, Pingyun; Bu, Xianhui; Chemistry of materials : a publication of the American Chemical Society 20 (2008) 5457–5459; doi:10.1021/cm801385m

data_4001247
_publ_section_title
;
 In Situ Synthesis of Tetradentate Dye for Construction of
 Three-Dimensional Homochiral Phosphor.
;
_journal_issue                   17
_journal_name_full
'Chemistry of materials : a publication of the American Chemical Society'
_journal_page_first              5457
_journal_page_last               5459
_journal_paper_doi               10.1021/cm801385m
_journal_volume                  20
_journal_year                    2008
_chemical_absolute_configuration rm
_chemical_formula_sum            'C46 H51 N4 O10.5 Zn2'
_chemical_formula_weight         958.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 97.791(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8678(7)
_cell_length_b                   11.6950(5)
_cell_length_c                   15.7404(8)
_cell_measurement_reflns_used    2035
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.50
_cell_measurement_theta_min      2.36
_cell_volume                     2346.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21950
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             998
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .09
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         8129
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0880P)^2^+1.4340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1981
_reflns_number_gt                4912
_reflns_number_total             8129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm801385m_si_001.cif
_cod_data_source_block           1
_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      P2(1)
_cod_original_formula_sum        'C46 H51 N4 O10.50 Zn2'
_cod_database_code               4001247