Monomer, dimer or cyclic helicate? Coordination diversity with hard-soft P,N-donor ligands.
Constable, Edwin C.; Hostettler, Nik; Housecroft, Catherine E.; Murray, Niamh S.; Schönle, Jonas; Soydaner, Umut; Walliser, Roché M; Zampese, Jennifer A.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 4970–4977; doi:10.1039/c3dt32560a

data_7023837
_publ_section_title
;
 Monomer, dimer or cyclic helicate? Coordination diversity with hard-soft
 P,N-donor ligands.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4970
_journal_page_last               4977
_journal_paper_doi               10.1039/c3dt32560a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C264 H204 Cu6 N12 P12'
_chemical_formula_sum            'C264 H204 Cu6 N12 P12'
_chemical_formula_weight         4297.30
_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                 125.986(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.0441(18)
_cell_length_b                   40.832(3)
_cell_length_c                   33.763(2)
_cell_measurement_reflns_used    2534
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      13.80
_cell_measurement_theta_min      3.71
_cell_volume                     27937(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.3885
_diffrn_reflns_av_sigmaI/netI    0.4038
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            540827
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         0.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.9944
_exptl_absorpt_correction_T_min  0.9202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             8904
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.774
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2647
_refine_ls_number_reflns         53443
_refine_ls_number_restraints     684
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.3106
_refine_ls_R_factor_gt           0.1259
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1431P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3152
_refine_ls_wR_factor_ref         0.3771
_reflns_number_gt                15350
_reflns_number_total             53443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32560a.txt
_cod_data_source_block           tsq
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        27937(3)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7023837