Self assembled tetranuclear Cu(4)(ii), Ni(4)(ii) [2 ×2] square grids and a dicopper(ii) complex of heterocycle based polytopic ligands - Magnetic studies.
Mandal, Tarak Nath; Roy, Somnath; Konar, Saugata; Jana, Atanu; Ray, Sangita; Das, Kinsuk; Saha, Rajat; El Fallah, Mohamed Salah; Butcher, Ray J.; Chatterjee, Sudipta; Kar, Susanta Kumar; Dalton transactions (Cambridge, England : 2003) 40 (2011) 11866–11875; doi:10.1039/c1dt10813a

data_7017229
_publ_section_title
;
 Self assembled tetranuclear Cu(4)(ii), Ni(4)(ii) [2 \\times 2] square
 grids and a dicopper(ii) complex of heterocycle based polytopic ligands -
 Magnetic studies.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11866
_journal_page_last               11875
_journal_paper_doi               10.1039/c1dt10813a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C44 H44 Cl2 Cu4 N24 O12, 2(Cl O4)'
_chemical_formula_sum            'C44 H44 Cl4 Cu4 N24 O20'
_chemical_formula_weight         1625.03
_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                 121.57(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.745(1)
_cell_length_b                   21.597(1)
_cell_length_c                   26.180(2)
_cell_measurement_reflns_used    58450
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      4.7
_cell_volume                     7103.1(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.05'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.1535
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            58450
_diffrn_reflns_theta_full        32.48
_diffrn_reflns_theta_max         32.48
_diffrn_reflns_theta_min         4.69
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  0.8401
_exptl_absorpt_correction_T_min  0.8195
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         2.289
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         25170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1792
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1886P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2698
_refine_ls_wR_factor_ref         0.3486
_reflns_number_gt                15143
_reflns_number_total             25170
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1dt10813a.txt
_cod_data_source_block           sksr25
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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 

2018-02-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C88 H88 Cl8 Cu8 N48 O40'
_cod_original_formula_weight         3250.07
_cod_original_formula_moiety         'C88 H88 Cl4 Cu8 N48 O24, 4(Cl O4)'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7017229