Three Zinc(II) Coordination Polymers Based on Tetrakis(4-pyridyl)cyclobutane and Naphthalenedicarboxylate Linkers: Solvothermal Syntheses, Structures, and Photocatalytic Properties
Dai, Ming; Su, Xin-Ran; Wang, Xiao; Wu, Bing; Ren, Zhi-Gang; Zhou, Xuan; Lang, Jian-Ping; Crystal Growth & Design 14 (2014) 240–; doi:10.1021/cg4014416

data_4509963
_publ_section_title
;
 Three Zinc(II) Coordination Polymers Based on
 Tetrakis(4-pyridyl)cyclobutane and Naphthalenedicarboxylate Linkers:
 Solvothermal Syntheses, Structures, and Photocatalytic Properties
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              240
_journal_paper_doi               10.1021/cg4014416
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C48 H34 N4 O9 Zn2'
_chemical_formula_sum            'C48 H34 N4 O9 Zn2'
_chemical_formula_weight         941.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.994(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3442(4)
_cell_length_b                   18.1532(7)
_cell_length_c                   18.2571(7)
_cell_measurement_reflns_used    6767
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.3735
_cell_measurement_theta_min      2.8418
_cell_volume                     4085.6(3)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 '
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 '
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 '
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 10.3818
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29293
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.44
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  0.6238
_exptl_absorpt_correction_T_min  0.5759
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.42
_refine_diff_density_max         1.416
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7198
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+6.3333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                6556
_reflns_number_total             9932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4014416_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/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      P21/c
_cod_database_code               4509963