Oligomeric and polymeric organizations of potassium salts with compartmental Schiff-base complexes as ligands
Mousavi, Maliheh; Béreau, Virginie; Costes, Jean-Pierre; Duhayon, Carine; Sutter, Jean-Pascal; CrystEngComm 13 (2011) 5908–; doi:10.1039/c1ce05127j

data_7206479
_publ_section_title
;
 Oligomeric and polymeric organizations of potassium salts with
 compartmental Schiff-base complexes as ligands
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5908
_journal_paper_doi               10.1039/c1ce05127j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety
'C88 H102 K3 N10 Ni4 O16, C6 Mo N6 S6, 4(C2 H3 N)'
_chemical_formula_sum            'C102 H114 K3 Mo N20 Ni4 O16 S6'
_chemical_formula_weight         2516.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                73.0800(10)
_cell_angle_beta                 64.4580(10)
_cell_angle_gamma                88.402(2)
_cell_formula_units_Z            1
_cell_length_a                   14.1659(4)
_cell_length_b                   15.1150(4)
_cell_length_c                   15.5887(4)
_cell_measurement_reflns_used    9382
_cell_measurement_temperature    180
_cell_measurement_theta_max      34
_cell_measurement_theta_min      3
_cell_volume                     2862.77(14)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            81299
_diffrn_reflns_theta_full        28.586
_diffrn_reflns_theta_max         35.291
_diffrn_reflns_theta_min         1.417
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, acta cryst. (1995), a51, 33-38'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1301
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.06
_refine_diff_density_min         -1.35
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         15993
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.0005648
_refine_ls_shift/su_mean         0.0000260
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Quasi-Unit weights
W = 1.0 or 1./2F
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0809
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0386
_reflns_limit_h_max              22
_reflns_limit_h_min              -20
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                16964
_reflns_number_total             22734
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0366
_oxford_reflns_number_all        22698
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c1ce05127j.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C102 H114 K3 Mo N20 Ni4 O16 S6 '
_cod_database_code               7206479