Synthesis, Structure, and Thermal Stability of Silver(I) Coordination Polymers with Bis(pyridyl) Ligands Linked by an Aromatic Sulfonamide: One-Dimensional-Straight Chain, One-Dimensional-Columnar with Helical Components, and Two-Dimensional-Layer Network Structures
Katagiri, Kosuke; Sakai, Takahiro; Hishikawa, Maiko; Masu, Hyuma; Tominaga, Masahide; Yamaguchi, Kentaro; Azumaya, Isao; Crystal Growth & Design 14 (2014) 199–; doi:10.1021/cg4013944

data_4509996
_publ_section_title
;
 Synthesis, Structure, and Thermal Stability of Silver(I) Coordination
 Polymers with Bis(pyridyl) Ligands Linked by an Aromatic Sulfonamide:
 One-Dimensional-Straight Chain, One-Dimensional-Columnar with Helical
 Components, and Two-Dimensional-Layer Network Structures
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              199
_journal_paper_doi               10.1021/cg4013944
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C24 H21 N3 O2 S'
_chemical_formula_weight         415.50
_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                 115.589(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.845(3)
_cell_length_b                   18.777(3)
_cell_length_c                   12.6102(19)
_cell_measurement_reflns_used    1635
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.77
_cell_volume                     4024.5(11)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9893
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.34
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.9634
_exptl_absorpt_correction_T_min  0.9287
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0562P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                2867
_reflns_number_total             4121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4013944_si_002.cif
_cod_data_source_block           a1006171kka
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/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_cell_volume        4024.6(11)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4509996