Synthesis, structure and luminescence properties of a cadmium(ii)-based coordination polymer with (S)-4,4'-bis(4-carboxyphenyl)-2,2'-bis(diphenylphosphinoyl)-1,1'-binaphthyl as chiral linker.
Lestari, Witri Wahyu; Streit, Huayna Cerqueira; Lönnecke, Peter; Wickleder, Claudia; Hey-Hawkins, Evamarie; Dalton transactions (Cambridge, England : 2003) 43 (2014) 8188–8195; doi:10.1039/c3dt53543f

data_7030946
_publ_section_title
;
 Synthesis, structure and luminescence properties of a cadmium(ii)-based
 coordination polymer with
 (S)-4,4'-bis(4-carboxyphenyl)-2,2'-bis(diphenylphosphinoyl)-1,1'-binaphthyl
 as chiral linker.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8188
_journal_page_last               8195
_journal_paper_doi               10.1039/c3dt53543f
_journal_volume                  43
_journal_year                    2014
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C170 H204 Cd2 N18 O31 P4'
_chemical_formula_weight         3344.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2014-01-21T17:44:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.867(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.8047(8)
_cell_length_b                   16.8286(5)
_cell_length_c                   31.6834(8)
_cell_measurement_reflns_used    13841
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      51.3708
_cell_measurement_theta_min      2.9491
_cell_volume                     17481.8(8)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 1999, 32, 837-838.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
;
 SIR92
 A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
 J. Appl. Crystallogr. 1993, 26, 343-350.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0203817
_diffrn_orient_matrix_UB_12      0.0401791
_diffrn_orient_matrix_UB_13      -0.0375759
_diffrn_orient_matrix_UB_21      -0.0279076
_diffrn_orient_matrix_UB_22      0.0728952
_diffrn_orient_matrix_UB_23      0.0047655
_diffrn_orient_matrix_UB_31      0.0317973
_diffrn_orient_matrix_UB_32      0.0380772
_diffrn_orient_matrix_UB_33      0.0305839
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48559
_diffrn_reflns_theta_full        50.44
_diffrn_reflns_theta_max         50.44
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    2.894
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.55818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             7016
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
It was possible to describe one water and eight dmf molecules of the 
asymmetric unit. With the exception of water, these solvent molecules 
are isotropically refined. 
All other solvent molecules were found to be extremely disordered and 
poor defined. The hkl file was corrected for these disordered solvent 
molecules by using the program SQUEEZE. 
The total SQUEEZE electron count reveal 1586 electrons for a volume of
5924 A^3^ (Voids smaller than 50 A^3^ were not taken into account). 
From this electron count we suggest to removed 40 dmf molecules for
the unit cell, i.e. 10 dmf molecules of the asymmetric unit.
(1586 electrons divided by 40 electrons of one dmf molecule) with a 
molecular volume of approximately 148 A ^3^.
The reported volume for one dmf-molecule is 102 A^3^ (J. Chem. Soc. Perkin
Transaction 2, 2000, 393), but the volume demand of highly disordered 
molecules is expected to be greater than 102 A^3^. 
The calculated molecular volume of 148 A^3^ is also in accordance with 
our results from comparable structure determinations.
;
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1360
_refine_ls_number_reflns         18286
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1146P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1692
_reflns_number_gt                14550
_reflns_number_total             18286
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt53543f2.cif
_cod_data_source_block           x1308fin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7030946