Four coordination clusters using fluorenyl and carbazyl phosphonates as ligands
Ma, Yun-Sheng; Cai, Wang-Shui; Chen, Bin; Chang, Jian-Yu; Tang, Xiao-Yan; Yuan, Rong-Xin; CrystEngComm 15 (2013) 7615–; doi:10.1039/c3ce41212a

data_7211090
_publ_section_title
;
 Four coordination clusters using fluorenyl and carbazyl phosphonates as
 ligands
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7615
_journal_paper_doi               10.1039/c3ce41212a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C90 H86 Co4 N6 O18 P4'
_chemical_formula_sum            'C90 H86 Co4 N6 O18 P4'
_chemical_formula_weight         1899.25
_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                 123.08(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.201(6)
_cell_length_b                   23.969(12)
_cell_length_c                   18.375(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4503(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  'Bruker SHELXTL/PC and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.1031
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28298
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.9185
_exptl_absorpt_correction_T_min  0.8460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7760
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                5414
_reflns_number_total             7760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41212a.txt
_cod_data_source_block           co
_cod_original_cell_volume        4503(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7211090