2-Fold interpenetration via ligand-induced alternating perpendicular helical channel motifs. Structure of an acentric diamondoid silver(I) coordination polymer
Noh, Tae Hwan; Choi, Youn Jung; Ryu, Yoon Kyong; Lee, Young-A; Jung, Ok-Sang; CrystEngComm 11 (2009) 2371–; doi:10.1039/b905296h

data_7201123
_publ_section_title
;
 2-Fold interpenetration via ligand-induced alternating perpendicular
 helical channel motifs. Structure of an acentric diamondoid silver(I)
 coordination polymer
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2371
_journal_paper_doi               10.1039/b905296h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C34 H32 Ag Br4 F6 N4 O8 P'
_chemical_formula_weight         1197.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.6263(2)
_cell_length_b                   13.6263(2)
_cell_length_c                   45.9922(13)
_cell_measurement_reflns_used    8828
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.48
_cell_measurement_theta_min      2.16
_cell_volume                     8539.7(3)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            50479
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    4.331
_exptl_absorpt_correction_T_max
;
Ratio of minimum to maximum apparent transmission: 0.724388
;
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_crystal_colour            colorles
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         8711
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+5.6151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                5983
_reflns_number_total             8711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905296h.txt
_cod_data_source_block           cyj-2s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_cell_volume        8539.6(3)
_cod_original_sg_symbol_H-M      P4(3)2(1)2
_cod_database_code               7201123