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_7702449
_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         'C14 H8 N2 Ag +, P O2 F2 -, C2 H3 N'
_chemical_formula_sum            'C16 H11 Ag F2 N3 O2 P'
_chemical_formula_weight         454.12
_chemical_melting_point          ?
_chemical_name_common            '[agdbp]PO2F2'
_chemical_name_systematic
; 
[1,4-Bis(4'-pyridyl)butadiynesilver(I)] bis(difluorodioxophosphate)
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
'methyl group from delta-F synthesis, others placed geometrically'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier methods'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.91(3)
_cell_angle_beta                 90.11(3)
_cell_angle_gamma                107.69(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4930(15)
_cell_length_b                   8.2850(17)
_cell_length_c                   14.723(3)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      12.5
_cell_volume                     850.0(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      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4703
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        'variation +/-5'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   'North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lozenge
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.91
_refine_diff_density_min         -1.11
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment
'rigid rotator for methyl group, riding model for others'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0308
_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^)+(0.036P)^2^+1.048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                2701
_reflns_number_total             3005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006202m.txt
_cod_data_source_block           AGDYNE
_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.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        850.0(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702449