Unprecedented crystal dynamics: reversible cascades of single-crystal-to-single-crystal transformations
Gao-Chao Lv; Peng Wang; Qing Liu; Jian; Fan; Kai Chen; Wei-Yin Sun; Chem.Commun. 48 (2012) 10249–; doi:10.1039/c2cc35456j

data_7108439
_publ_section_title
;
 Unprecedented crystal dynamics: reversible cascades of
 single-crystal-to-single-crystal transformations
;
_journal_name_full               Chem.Commun.
_journal_page_first              10249
_journal_paper_doi               10.1039/c2cc35456j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C34 H59 Cu N13 O10 S3'
_chemical_formula_weight         969.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.337(13)
_cell_length_b                   38.203(16)
_cell_length_c                   7.079(3)
_cell_measurement_temperature    293(2)
_cell_volume                     8475(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.2998
_diffrn_reflns_av_sigmaI/netI    0.1674
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            18284
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.8670
_exptl_absorpt_correction_T_min  0.8097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Brucker, 2000'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4088
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
This unit cell contains around 56 methanol and 16 DMSO molecules
which have been treated as a diffuse contribution to the
overall scattering without specific
atom positions by squeeze/platon.
;
_refine_diff_density_max         3.748
_refine_diff_density_min         -1.708
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         4182
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.1248
_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^)+(0.1418P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2856
_refine_ls_wR_factor_ref         0.3027
_reflns_number_gt                2103
_reflns_number_total             4182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35456j.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'Cmcm '
_cod_database_code               7108439