Composition Space Analysis in the Development of Copper Molybdate Hybrids Decorated by a Bifunctional Pyrazolyl/1,2,4-Triazole Ligand.
Lysenko, Andrey B.; Senchyk, Ganna A.; Lukashuk, Liliana V.; Domasevitch, Konstantin V.; Handke, Marcel; Lincke, Jörg; Krautscheid, Harald; Rusanov, Eduard B.; Krämer, Karl W; Decurtins, Silvio; Liu, Shi-Xia; Inorganic chemistry 55 (2015) 239–; doi:10.1021/acs.inorgchem.5b02188

data_4344851
_publ_section_title
;
 Composition Space Analysis in the Development of Copper Molybdate Hybrids
 Decorated by a Bifunctional Pyrazolyl/1,2,4-Triazole Ligand.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              239
_journal_paper_doi               10.1021/acs.inorgchem.5b02188
_journal_volume                  55
_journal_year                    2015
_chemical_formula_moiety         'C28 H40 Cu4 Mo8 N20 O30, 6(H2 O)'
_chemical_formula_sum            'C28 H52 Cu4 Mo8 N20 O36'
_chemical_formula_weight         2266.58
_chemical_name_systematic
;
poly-[tetrakis-(4-(3,5-Dimethylpyrazol-4-yl)-1,2,4-triazole)-
tetrahydroxido-tetracopper(II) octamolybdate(VI) Hexahydrate] 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                85.739(7)
_cell_angle_beta                 83.475(7)
_cell_angle_gamma                69.563(6)
_cell_formula_units_Z            2
_cell_length_a                   10.7634(8)
_cell_length_b                   12.7047(11)
_cell_length_c                   24.903(2)
_cell_measurement_reflns_used    26044
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      4.54
_cell_volume                     3168.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX2 area-detector diffractometer'
_diffrn_measurement_method       '\w 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  0.0729
_diffrn_reflns_av_sigmaI/netI    0.1487
_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       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26044
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         4.54
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.944
_exptl_absorpt_correction_T_max  0.8431
_exptl_absorpt_correction_T_min  0.7189
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         1.666
_refine_diff_density_min         -1.887
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         11881
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.1425
_refine_ls_R_factor_gt           0.0664
_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^)+(0.0842P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1851
_reflns_number_gt                5176
_reflns_number_total             11881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02188_si_002.cif
_cod_data_source_block           (4)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/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 4268 2015-11-12 08:31:59Z antanas 

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        3168.2(4)
_cod_database_code               4344851