Magnetic properties of a bishelical [4 + 4 + 4] trinuclear copper(ii) complex
Sanmartín, Jesús; Bermejo, Manuel R.; García-Deibe, Ana M.; Nascimento, Otaciro R.; Lezama, Luis; Rojo, Teófilo; Journal of the Chemical Society, Dalton Transactions  (2002) 1030–; doi:10.1039/b106983g

data_7702695
_publ_section_title
;
 Magnetic properties of a bishelical [4 + 4 + 4] trinuclear copper(ii)
 complex
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1030
_journal_paper_doi               10.1039/b106983g
_journal_year                    2002
_chemical_formula_sum            'C36 H38 Cu3 N4 O10'
_chemical_formula_weight         877.32
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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                 109.934(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.126(3)
_cell_length_b                   13.809(3)
_cell_length_c                   15.151(3)
_cell_measurement_reflns_used    976
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      2.93
_cell_volume                     3368.4(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22274
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.94
_diffrn_standards_interval_count 'end of measurement'
_diffrn_standards_number         '100 first frames'
_exptl_absorpt_coefficient_mu    1.945
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.782715
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0532P)^2^+4.5112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                3737
_reflns_number_total             5122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106983g.txt
_cod_data_source_block           C36_H38_Cu3_N4_O10_at_100_K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3368.4(11)
_cod_original_sg_symbol_H-M      'C2/c (No.15)'
_cod_database_code               7702695