A silver(i) coordination polymer with sodium 3,5-dimethyl-4-sulfonate pyrazolate: a nice example of PXRD structure solution and time-driven crystallization
Brenna, Stefano; Ardizzoia, G. Attilio; Colombo, Valentina; Sironi, Angelo; CrystEngComm 21 (2019) 4586–; doi:10.1039/C9CE00761J

data_7232898
_publ_section_title
;
 A silver(i) coordination polymer with sodium 3,5-dimethyl-4-sulfonate
 pyrazolate: a nice example of PXRD structure solution and time-driven
 crystallization
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              4586
_journal_paper_doi               10.1039/C9CE00761J
_journal_volume                  21
_journal_year                    2019
_chemical_compound_source        synthesis
_chemical_formula_structural     'Ag C5 H7 N2 Na O3.5 S'
_chemical_formula_sum            'C20 H28 Ag4 N8 Na4 O18 S4'
_chemical_formula_weight         314.04
_chemical_name_common            AgLNa*0.5H2O
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'I -2y'
_space_group_name_H-M_alt        'I 1 m 1'
_symmetry_space_group_name_Hall  'I -2y'
_symmetry_space_group_name_H-M   'I 1 m 1'
_audit_update_record
;
2019-05-13 deposited with the CCDC.    2019-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.122(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3219(3)
_cell_length_b                   29.6921(19)
_cell_length_c                   5.6591(4)
_cell_measurement_temperature    298(2)
_cell_volume                     882.93(10)
_computing_cell_refinement       'Bruker TOPAS-R'
_computing_data_collection       'Bruker D8 Command'
_computing_structure_refinement  'Bruker TOPAS-R'
_computing_structure_solution    'Bruker TOPAS-R'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_type            'Bruker Lynxeye position linear PSD'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'Nickel filter'
_diffrn_radiation_wavelength     CuK\a~1~
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    210
_exptl_crystal_density_diffrn    2.355(1)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        5001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_min        5
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.0453
_pd_proc_ls_prof_wR_expected     0.0759
_pd_proc_ls_prof_wR_factor       0.0755
_pd_spec_mounting
;
packed powder pellet
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              20
_pd_spec_size_thick              1
_refine_ls_extinction_method     none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     50
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/[Y~i~]'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            c9ce00761j2.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[Y~i~]' was changed to 'calc'.
A new data item '_refine_ls_weighting_details' was created with the
value set to 'w = 1/[Y~i~]'.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232898.cif.
;
_cod_original_cell_volume        882.92(10)
_cod_original_formula_sum        'Ag4 C20 H28 N8 Na4 O18 S4'
_cod_database_code               7232898