Structural disorder and transformation in crystal growth: direct observation of ring-opening isomerization in a metal‒organic solid solution
Jiang, Ji-Jun; He, Jian-Rong; Lü, Xing-Qiang; Wang, Da-Wei; Li, Guo-Bi; Su, Cheng-Yong; IUCrJ 1 (2014) 318–327; doi:10.1107/S2052252514015966

data_1542860
_publ_section_title
;
 Structural disorder and transformation in crystal growth: direct
 observation of ring-opening isomerization in a metal--organic solid
 solution
;
_journal_issue                   5
_journal_name_full               IUCrJ
_journal_page_first              318
_journal_page_last               327
_journal_paper_doi               10.1107/S2052252514015966
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C44 H40 Ag2 N12 O8'
_chemical_formula_weight         1080.62
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-07-18 # Formatted by IUCr publCIF

;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.6641(14)
_cell_length_b                   26.230(3)
_cell_length_c                   35.269(4)
_cell_measurement_temperature    293(2)
_cell_volume                     11716(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART-1000 CCD'
_diffrn_measurement_method       '\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  0.0949
_diffrn_reflns_av_sigmaI/netI    0.1047
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            57799
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.8912
_exptl_absorpt_correction_T_min  0.7571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.281
_refine_diff_density_min         -1.523
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.00062(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         11087
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1714
_refine_ls_R_factor_gt           0.1008
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2328
_reflns_number_gt                4492
_reflns_number_total             11087
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi5033.cif
_cod_data_source_block           A_Pbcm
_cod_original_cell_volume        11715(2)
_cod_database_code               1542860
_publcif_datablock.id            {daff20cf-9b2d-45f6-ad12-2b26c85b41a9}