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_7203752
_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_sum            'C42 H39 Ag N2 O5'
_chemical_formula_weight         759.62
_chemical_name_common
;
Diammine-silver(i)((S)-1,1'-bi-2-naphtholate(-))((S)-1,1'-bi-
2-naphthol)-ethanol
;
_chemical_name_systematic
;
Diammine-silver(I)((S)-1,1'-bi-2-naphtholate(-))((S)-1,1'-bi-2-naphthol)-
ethanol
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.274(3)
_cell_angle_beta                 81.002(3)
_cell_angle_gamma                89.577(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3931(16)
_cell_length_b                   10.8023(18)
_cell_length_c                   18.105(3)
_cell_measurement_temperature    243(2)
_cell_volume                     1776.0(5)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.1096
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15491
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.9758
_exptl_absorpt_correction_T_min  0.9242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.040(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         13739
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0158P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                7694
_reflns_number_total             13739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b502202a.txt
_cod_data_source_block           barbjm
_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 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7203752