Synthesis, crystal structures, luminescent and thermal properties of two new metal‒organic coordination polymers based on zinc(ii) carboxylates
Sapchenko, Sergey A.; Dybtsev, Danil N.; Samsonenko, Denis G.; Fedin, Vladimir P.; New Journal of Chemistry 34 (2010) 2445–; doi:10.1039/c0nj00196a

data_7053564
_publ_section_title
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 Synthesis, crystal structures, luminescent and thermal properties of two
 new metal--organic coordination polymers based on zinc(ii) carboxylates
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_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2445
_journal_paper_doi               10.1039/c0nj00196a
_journal_volume                  34
_journal_year                    2010
_chemical_formula_structural
'(N H2 (C H3)2)2 (Zn3 (C8 H4 O4)4) . (C3 H7 N O) . (H2 O)'
_chemical_formula_sum            'C39 H41 N3 O18 Zn3'
_chemical_formula_weight         1035.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.467(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.1453(16)
_cell_length_b                   9.5959(4)
_cell_length_c                   18.4950(8)
_cell_measurement_reflns_used    9023
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.21
_cell_measurement_theta_min      2.46
_cell_volume                     5882.3(5)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2004)'
_computing_publication_material  'CIFTAB-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33788
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.42
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.8834
_exptl_absorpt_correction_T_min  0.5689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.984
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         13263
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1192P)^2^+43.5410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2438
_refine_ls_wR_factor_ref         0.2550
_reflns_number_gt                9279
_reflns_number_total             13263
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c0nj00196a.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
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_cod_database_code               7053564