Versatile coordination chemistry of a bis(methyliminophosphoranyl)pyridine ligand on copper centres.
Cheisson, Thibault; Auffrant, Audrey; Dalton transactions (Cambridge, England : 2003) 43 (2014) 13399–13409; doi:10.1039/c4dt01794c

data_7031670
_publ_section_title
;
 Versatile coordination chemistry of a
 bis(methyliminophosphoranyl)pyridine ligand on copper centres.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13399
_journal_page_last               13409
_journal_paper_doi               10.1039/c4dt01794c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C45 H40 Ce Cu N9 O15 P2'
_chemical_formula_sum            'C45 H40 Ce Cu N9 O15 P2'
_chemical_formula_weight         1212.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.913(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.754(1)
_cell_length_b                   21.836(1)
_cell_length_c                   10.390(1)
_cell_measurement_reflns_used    7176
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     4924.0(6)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16546
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         1.323
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  1.28403
_exptl_absorpt_correction_T_min  0.726149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   DENZO/SCALEPACK
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       Block
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.223
_refine_diff_density_min         -1.779
_refine_diff_density_rms         0.199
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         8888
_refine_ls_number_restraints     374
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+113.1040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.2180
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                8409
_reflns_number_total             8888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt01794c2.cif
_cod_data_source_block           tc324
_cod_depositor_comments
'Adding full bibliography for 7031666--7031670.cif.'
_cod_database_code               7031670
_shelx_estimated_absorpt_t_min   0.681
_shelx_estimated_absorpt_t_max   0.866
_shelxl_version_number           2013-4
_shelx_res_checksum              91442