Formation of the silver-flavin coordination polymers and their morphological studies
Mouli, M. S. S. Vinod; Mishra, Ashutosh Kumar; CrystEngComm  (2022) –; doi:10.1039/D2CE00071G

data_7244479
_publ_section_title
;
 Formation of the silver-flavin coordination polymers and their
 morphological studies
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00071G
_journal_year                    2022
_chemical_formula_moiety         'C13 H12 Ag N5 O5'
_chemical_formula_sum            'C13 H12 Ag N5 O5'
_chemical_formula_weight         426.15
_chemical_name_systematic        PF-AgNO3
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-11-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-09 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.169(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2976(4)
_cell_length_b                   14.3385(5)
_cell_length_c                   12.5030(4)
_cell_measurement_reflns_used    1901
_cell_measurement_temperature    298
_cell_measurement_theta_max      69.5600
_cell_measurement_theta_min      6.2830
_cell_volume                     1486.48(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     24.00  60.00   1.00    1.00    --    0.00  57.00  30.00   36
  2  \w     29.00  58.00   1.00    1.00    --    0.00  38.00-120.00   29
  3  \w    -13.00  80.00   1.00    2.92    --   54.00 -38.00 -60.00   93
  4  \w     53.00  80.00   1.00    2.92    --  108.00 -50.00  30.00   27
  5  \w    113.00 140.00   1.00    2.92    --  108.00 -77.00 -30.00   27
  6  \w     63.00 108.00   1.00    2.92    --   54.00-125.00-180.00   45
  7  \w     78.00 109.00   1.00    2.92    --  108.00-111.00-180.00   31
  8  \w     58.00  85.00   1.00    2.92    --  108.00 -77.00 -30.00   27
  9  \w     42.00 125.00   1.00    2.92    --  108.00 -50.00  60.00   83
 10  \w     93.00 129.00   1.00    2.92    --  108.00  41.00 150.00   36
 11  \w    139.00 174.00   1.00    2.92    --  108.00 118.00  13.00   35
 12  \w    140.00 166.00   1.00    2.92    --  108.00  63.00 -60.00   26
 13  \w     84.00 155.00   1.00    2.92    --  108.00  63.00-120.00   71
 14  \w     59.00 140.00   1.00    2.92    --  108.00 178.00  30.00   81
 15  \w     57.00 101.00   1.00    2.92    --  108.00 178.00 150.00   44
 16  \w    -26.00   1.00   1.00    1.00    --    0.00  38.00-120.00   27
 17  \w    -14.00  11.00   1.00    2.92    --   54.00 -57.00 -60.00   25
 18  \w     25.00  63.00   1.00    2.92    --   54.00-125.00 120.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1600743000
_diffrn_orient_matrix_UB_12      0.0525034000
_diffrn_orient_matrix_UB_13      -0.0127104000
_diffrn_orient_matrix_UB_21      -0.0907510000
_diffrn_orient_matrix_UB_22      0.0775851000
_diffrn_orient_matrix_UB_23      -0.0628222000
_diffrn_orient_matrix_UB_31      -0.0261337000
_diffrn_orient_matrix_UB_32      0.0526022000
_diffrn_orient_matrix_UB_33      0.1053059000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4757
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.931
_diffrn_reflns_theta_min         4.694
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+1.8964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1242
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2101
_reflns_number_total             2490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00071g2.cif
_cod_data_source_block           PF-AgNO3
_cod_original_cell_volume        1486.48(9)
_cod_database_code               7244479
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C13H12O5N5Ag
_shelx_estimated_absorpt_t_max   0.603
_shelx_estimated_absorpt_t_min   0.467
_reflns_odcompleteness_completeness 81.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C7(H4), C9(H2), C8(H3A), C6(H5)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_shelx_res_checksum              73378
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.478
_oxdiff_exptl_absorpt_empirical_full_min 0.671