Effect of polyoxoanions and amide group coordination modes on the assembly of polyoxometalate-based metal‒organic complexes constructed from a semi-rigid bis-pyridyl-bis-amide ligand
Wang, Xiuli; Chang, Zhihan; Lin, Hongyan; Tian, Aixiang; Liu, Guocheng; Zhang, Juwen; Liu, Danna; CrystEngComm 17 (2015) 895–; doi:10.1039/C4CE01933D

data_7218886
_publ_section_title
;
 Effect of polyoxoanions and amide group coordination modes on the
 assembly of polyoxometalate-based metal--organic complexes constructed
 from a semi-rigid bis-pyridyl-bis-amide ligand
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              895
_journal_paper_doi               10.1039/C4CE01933D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C16 H19 Cu K Mo4 N4 O17'
_chemical_formula_weight         1025.75
_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                 100.0550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3640(5)
_cell_length_b                   19.9860(10)
_cell_length_c                   12.8510(7)
_cell_measurement_reflns_used    3664
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.0860
_cell_measurement_theta_min      2.2408
_cell_volume                     2621.0(2)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0312
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13292
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.0860
_diffrn_reflns_theta_min         2.2408
_exptl_absorpt_coefficient_mu    2.908
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.673
_refine_diff_density_min         -4.340
_refine_diff_density_rms         0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4618
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0677
_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^)+(0.1054P)^2^+102.7532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2146
_reflns_number_gt                3656
_reflns_number_total             6380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01933d2.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/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7218883--7218886.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7218886