Influence of ligand composition on crystal structure formation ‒ isostructurality and morphotropism
Arhangelskis, Mihails; Van Meervelt, Luc; Dobrzańska, Liliana; CrystEngComm 23 (2021) 317–323; doi:10.1039/D0CE01302A

data_7241504
_publ_section_title
;
 Influence of ligand composition on crystal structure formation --
 isostructurality and morphotropism
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              317
_journal_page_last               323
_journal_paper_doi               10.1039/D0CE01302A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C16 H16 Ag F3 N4 O3 S'
_chemical_formula_weight         509.26
_chemical_name_common            work
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-09-05 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.452(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3761(7)
_cell_length_b                   16.6393(10)
_cell_length_c                   8.5931(5)
_cell_measurement_reflns_used    2771
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.96
_cell_measurement_theta_min      4.245
_cell_volume                     1909.09(19)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  'crossed G\"obel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8156
_diffrn_reflns_theta_full        67.70
_diffrn_reflns_theta_max         70.95
_diffrn_reflns_theta_min         4.25
_exptl_absorpt_coefficient_mu    9.998
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.2663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.146(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2764
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0598P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                2387
_reflns_number_total             2764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01302a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7241502--7241505.cif.'
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7241504