Long-range chain orientation in 1-D co-ordination polymers as a function of anions and intermolecular aromatic interactions
Blake, Alexander J.; Baum, Gerhard; Champness, Neil R.; Chung, Simon S. M.; Cooke, Paul A.; Fenske, Dieter; Khlobystov, Andrei N.; Lemenovskii, Dmitrii A.; Li, Wan-Sheung; Schröder, Martin; Journal of the Chemical Society, Dalton Transactions  (2000) 4285–; doi:10.1039/b006202m

data_7702447
_publ_section_title
;
 Long-range chain orientation in 1-D co-ordination polymers as a function
 of anions and intermolecular aromatic interactions
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4285
_journal_paper_doi               10.1039/b006202m
_journal_year                    2000
_chemical_formula_moiety         'C10 H8 N2 Ag +, B F4 -, H2 O, C2 H3 N'
_chemical_formula_sum            'C12 H13 Ag B F4 N3 O'
_chemical_formula_weight         409.93
_chemical_melting_point          ?
_chemical_name_common            '4,4-Bipy*AgBF4*H2O '
_chemical_name_systematic
; 
 4,4'-Bipyridyl silver tetraflouroborate complex monohydrate acetonitrile
solvate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens
'Me-group from delta-F synthesis, others placed geometrically'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier method'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.33(4)
_cell_angle_beta                 103.29(3)
_cell_angle_gamma                98.16(3)
_cell_formula_units_Z            2
_cell_length_a                   7.273(2)
_cell_length_b                   10.506(3)
_cell_length_c                   10.642(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      12.5
_cell_volume                     774.7(4)
_computing_cell_refinement       STADI-4
_computing_data_collection       'STADI-4 (Stoe & Cie, 1996a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996b)'
_computing_molecular_graphics    'SHELXTL/PC version 5.03 (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-96; PLATON (Spek, 1999)'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Stadi-4
_diffrn_measurement_method       omega/theta
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3981
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        'variations +-5.3'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment
'rigid rotator for Me-group, riding model for others'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2730
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0637
_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^)+(0.070P)^2^+5.348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                2153
_reflns_number_total             2730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006202m.txt
_cod_data_source_block           ag4bpy
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 

The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

data item '_atom_sites_solution_primary' value 'direct method' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702447