Novel self-adaptive boat-shaped complexes with a tetraphosphine ligand.
Yue, Kai; Guo, Yi-He; Pan, Jia-Qing; He, Kai; Qiao, Yuan-Yuan; Li, Qing-Shan; Xu, Feng-Bo; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13689–13695; doi:10.1039/c8dt02498g

data_7047539
_publ_section_title
;
 Novel self-adaptive boat-shaped complexes with a tetraphosphine ligand.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13689
_journal_page_last               13695
_journal_paper_doi               10.1039/c8dt02498g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C70 H66 Cl2 Cu2 O10 P4'
_chemical_formula_weight         1389.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-08-18 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.566(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.292(3)
_cell_length_b                   28.940(6)
_cell_length_c                   17.711(4)
_cell_measurement_reflns_used    15897
_cell_measurement_temperature    386(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.4
_cell_volume                     6530(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      386(2)
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49080
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         1.391
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.8855
_exptl_absorpt_correction_T_min  0.8562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         11528
_refine_ls_number_restraints     170
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+9.3532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1605
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9905
_reflns_number_total             11528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02498g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7047539--7047544.cif.'
_cod_database_code               7047539
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.856
_shelx_estimated_absorpt_t_max   0.886
_shelx_res_checksum              19671