Role of aromatic <i>vs.</i> aliphatic amine for the variation of structural, electrical and catalytic behaviors in a series of silver phosphonate extended hybrid solids.
Rom, Tanmay; Paul, Avijit Kumar; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13618–13634; doi:10.1039/d0dt02796k

data_7705329
_publ_section_title
;
 Role of aromatic <i>vs.</i> aliphatic amine for the variation of
 structural, electrical and catalytic behaviors in a series of silver
 phosphonate extended hybrid solids.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13618
_journal_page_last               13634
_journal_paper_doi               10.1039/d0dt02796k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C6 H16 Ag5 N O16 P4'
_chemical_formula_weight         1021.43
_chemical_name_common            'Pentameric Silverphosphonate'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc253dyn
_audit_update_record
;
2020-04-26 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                80.8610(10)
_cell_angle_beta                 87.591(2)
_cell_angle_gamma                78.768(2)
_cell_formula_units_Z            2
_cell_length_a                   5.7341(3)
_cell_length_b                   13.4208(8)
_cell_length_c                   13.6754(8)
_cell_measurement_reflns_used    3585
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.51
_cell_volume                     1019.08(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON II diffractometer'
_diffrn_measurement_method       '\f and \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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22942
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    5.114
_exptl_absorpt_correction_T_max  0.6288
_exptl_absorpt_correction_T_min  0.3091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark Brown'
_exptl_crystal_density_diffrn    3.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rod type'
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.588
_refine_diff_density_min         -3.090
_refine_diff_density_rms         0.608
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3585
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+1.6082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                2980
_reflns_number_total             3585
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d0dt02796k2.cif
_cod_data_source_block           Compound(II)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705328--7705331.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7705329