Diplex single-crystal-to-single-crystal transformation by different inducement
Wang, Guan-E; Xu, Gang; Li, Pei-Xin; Wang, Shuai-Hua; Wang, Ming-Sheng; Guo, Guo-Cong; Huang, Jin-Shun; CrystEngComm 15 (2013) 2579–; doi:10.1039/c3ce40136g

data_7209769
_publ_section_title
;
 Diplex single-crystal-to-single-crystal transformation by different
 inducement
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2579
_journal_paper_doi               10.1039/c3ce40136g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety
'(C20 H10 Cu I N4)(I3 Pb)(C1.5 H3.5 N0.5 O0.5)(H2 O)'
_chemical_formula_sum            'C21.5 H20.5 Cu I4 N4.5 O Pb'
_chemical_formula_weight         1136.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.946(3)
_cell_angle_beta                 82.3390(10)
_cell_angle_gamma                68.821(3)
_cell_formula_units_Z            2
_cell_length_a                   15.860(5)
_cell_length_b                   14.713(5)
_cell_length_c                   7.995(3)
_cell_measurement_reflns_used    4570
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.6568
_cell_volume                     1626.8(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Rigaku Ultrax-Saturn 70'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11996
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    9.636
_exptl_absorpt_correction_T_max  0.6444
_exptl_absorpt_correction_T_min  0.4458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.695
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5724
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                4617
_reflns_number_total             5724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40136g.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1626.8(9)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'p -1'
_cod_original_formula_sum        'C21.50 H20.50 Cu I4 N4.50 O Pb'
_cod_database_code               7209769