Series of solvent-induced single-crystal to single-crystal transformations with different sizes of solvent molecules.
He, Yuan-Chun; Yang, Jin; Liu, Ying-Ying; Ma, Jian-Fang; Inorganic chemistry 53 (2014) 7527–7533; doi:10.1021/ic5008457

data_4340318
_publ_section_title
;
 Series of solvent-induced single-crystal to single-crystal
 transformations with different sizes of solvent molecules.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7527
_journal_page_last               7533
_journal_paper_doi               10.1021/ic5008457
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C36 H48 Cu3 N30 O6'
_chemical_formula_sum            'C36 H48 Cu3 N30 O6'
_chemical_formula_weight         1187.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 91.130(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.1350(5)
_cell_length_b                   14.8550(8)
_cell_length_c                   15.3900(5)
_cell_measurement_reflns_used    3886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1826
_cell_measurement_theta_min      3.0392
_cell_volume                     3002.3(2)
_computing_cell_refinement       CrysAlis'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10779
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.8075
_exptl_absorpt_correction_T_min  0.7525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006) 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.198
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5170
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0943P)^2^+1.8271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                3954
_reflns_number_total             5170
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic5008457_si_002.cif
_cod_data_source_block           Compound-(1)
_cod_depositor_comments
'Adding full bibliography for 4340318--4340326.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4340318