Solvochromic and photodimerization behaviour of 1D coordination polymer via single-crystal-to-single-crystal transformation
Ou, Yong-Cong; Liu, Wen-Ting; Li, Jin-Yan; Zhang, Gong-Guo; Wang, Jing; Tong, Ming-Liang; Chemical Communications (Cambridge, United Kingdom) 47 (2011) 9384–9386; doi:10.1039/c1cc13018h

data_7106772
_publ_section_title
;
 Solvochromic and photodimerization behaviour of 1D coordination polymer via
 single-crystal-to-single-crystal transformation
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   33
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              9384
_journal_page_last               9386
_journal_paper_doi               10.1039/c1cc13018h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C30 H23 N2 O8.5 Zn2'
_chemical_formula_weight         678.24
_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                87.328(7)
_cell_angle_beta                 79.948(7)
_cell_angle_gamma                70.513(7)
_cell_formula_units_Z            2
_cell_length_a                   7.4110(6)
_cell_length_b                   10.4010(9)
_cell_length_c                   17.9912(16)
_cell_measurement_reflns_used    2816
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      61.0654
_cell_measurement_theta_min      4.5061
_cell_volume                     1287.2(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_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      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type
;
Goniometer Xcalibur, detector: Sapphire3 (Gemini ultra Cu)
;
_diffrn_measurement_method       '\w and \p scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6057
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         4.51
_exptl_absorpt_coefficient_mu    2.831
_exptl_absorpt_correction_T_max  0.8952
_exptl_absorpt_correction_T_min  0.8264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         3740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0994
_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^)+(0.1051P)^2^+11.1769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2700
_refine_ls_wR_factor_ref         0.2850
_reflns_number_gt                2692
_reflns_number_total             3740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13018h.txt
_cod_data_source_block           1_n-BuOH
_cod_original_cell_volume        1287.19(19)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C30 H23 N2 O8.50 Zn2'
_cod_database_code               7106772