Two polymorphs and cocrystal of styryl-pyridine derivatives with tuned emission induced by Co2+ and Zn(phen)32+
Zhang, Ruilong; Zhang, Qiong; Liu, Zhaodi; Yang, Longmei; Wu, Jieying; Zhou, Hongping; Yang, Jiaxiang; Tian, Yupeng; CrystEngComm 16 (2014) 2039–; doi:10.1039/c3ce42069h

data_7213727
_publ_section_title
;
 Two polymorphs and cocrystal of styryl-pyridine derivatives with tuned
 emission induced by Co2+ and Zn(phen)32+
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2039
_journal_paper_doi               10.1039/c3ce42069h
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C50 H40 Cl2 N7 O9 Zn'
_chemical_formula_weight         1019.16
_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                90.231(5)
_cell_angle_beta                 92.082(5)
_cell_angle_gamma                113.369(5)
_cell_formula_units_Z            2
_cell_length_a                   10.976(5)
_cell_length_b                   12.928(5)
_cell_length_c                   18.049(5)
_cell_measurement_reflns_used    3565
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.79
_cell_measurement_theta_min      2.28
_cell_volume                     2349.0(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22046
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.8723
_exptl_absorpt_correction_T_min  0.7204
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       red
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.663
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.0013(8)
_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   1.325
_refine_ls_hydrogen_treatment    refined
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8187
_refine_ls_number_restraints     414
_refine_ls_restrained_S_all      1.382
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.4766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2088
_refine_ls_wR_factor_ref         0.2326
_reflns_number_gt                5156
_reflns_number_total             8187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42069h.txt
_cod_data_source_block           tian691
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7213727