Assembly of a series of d10coordination polymers of pamoic acid through a mixed-ligand synthetic strategy: syntheses, structures and fluorescence properties
Cao, Tingting; Peng, Yanqiang; Liu, Ting; Wang, Suna; Dou, Jianmin; Li, Yunwu; Zhou, Changhui; Li, Dacheng; Bai, Junfeng; CrystEngComm 16 (2014) 10658–; doi:10.1039/C4CE01356E

data_7218189
_publ_section_title
;
 Assembly of a series of d10coordination polymers of pamoic acid through a
 mixed-ligand synthetic strategy: syntheses, structures and fluorescence
 properties
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              10658
_journal_paper_doi               10.1039/C4CE01356E
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C33 H28 N4 O6 Zn'
_chemical_formula_weight         641.96
_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                 92.1850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1085(12)
_cell_length_b                   16.6562(16)
_cell_length_c                   13.6422(14)
_cell_measurement_reflns_used    3842
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.787
_cell_measurement_theta_min      2.864
_cell_volume                     2976.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14885
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.8104
_exptl_absorpt_correction_T_min  0.7204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.242
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5232
_refine_ls_number_restraints     1122
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0686
_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^)+(0.1463P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1958
_refine_ls_wR_factor_ref         0.2213
_reflns_number_gt                3417
_reflns_number_total             5232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01356e2.cif
_cod_data_source_block           1004653
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218186--7218193.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7218189