Chiral S-1,1′-bi-2-naphthol (S-BINOL) as a synthon for supramolecular hydrogen-bonded {(S-BINOLATn–)(S-BINOL)n}-strands with naphthyl-paneled cavities or channels for a Cd(NH3)4-fragment (n= 2) or [Ag(NH3)2]+(n= 1). Part 2
Paul, Barbara; Näther, Christian; Fromm, Katharina M.; Janiak, Christoph; CrystEngComm 7 (2005) 309–; doi:10.1039/b502202a

data_7203750
_publ_section_title
;
 Chiral S-1,1&#x2032;-bi-2-naphthol (S-BINOL) as a synthon for
 supramolecular hydrogen-bonded {(S-BINOLATn--)(S-BINOL)n}-strands with
 naphthyl-paneled cavities or channels for a Cd(NH3)4-fragment (n= 2)
 or [Ag(NH3)2]+(n= 1). Part 2
;
_journal_issue                   51
_journal_name_full               CrystEngComm
_journal_page_first              309
_journal_paper_doi               10.1039/b502202a
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety
'[Cd(C20 H12 O2)(NH3)4], 2(C20 H14 O2), H2O, 2(CH3OH)'
_chemical_formula_sum            'C62 H62 Cd N4 O9'
_chemical_formula_weight         1119.56
_chemical_name_common
;
(tetraammine-kappa$2!O,O'-((S)-1,1'-bi-2-naphtholate(2-
))cadmium(ii))-bis((S)-1,1'-bi-2-naphthol)hydrate-bis(methanol)
;
_chemical_name_systematic
;
[tetraammine-\k^2^O,O'-((S)-1,1'-bi-2-naphtholate(2-))cadmium(II)]-
bis((S)-1,1'-bi-2-naphthol)hydrate-bis(methanol)
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.657(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.024(6)
_cell_length_b                   10.689(2)
_cell_length_c                   10.982(2)
_cell_measurement_temperature    243(2)
_cell_volume                     2671.9(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10963
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  0.9369
_exptl_absorpt_correction_T_min  0.8952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5303
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0138P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0467
_reflns_number_gt                4835
_reflns_number_total             5303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b502202a.txt
_cod_data_source_block           barbkm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      C2
_cod_database_code               7203750