Directed formation of tri-connected Cu(i) coordination polymers
Lin, Yu-Mei; Lei, Zhen; Chang, Shan-Shan; Wang, Quan-Ming; CrystEngComm 15 (2013) 9372–; doi:10.1039/c3ce41101j

data_7214563
_publ_section_title
;
 Directed formation of tri-connected Cu(i) coordination polymers
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9372
_journal_paper_doi               10.1039/c3ce41101j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C66 H56 B2 Cu2 F8 N8 P2'
_chemical_formula_weight         1323.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.216(2)
_cell_length_b                   17.4513(7)
_cell_length_c                   20.0960(9)
_cell_measurement_reflns_used    4321
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.7376
_cell_measurement_theta_min      2.7157
_cell_volume                     14805.2(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.885
_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  0.1325
_diffrn_reflns_av_sigmaI/netI    0.2653
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33918
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.74
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28602
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5424
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
'Due to the large number of disordered counterions and solvent molecules, SQUEEZE routine in PLATON was employed in the structural refinement.'
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.691
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         10352
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.691
_refine_ls_R_factor_all          0.2079
_refine_ls_R_factor_gt           0.0949
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2450
_refine_ls_wR_factor_ref         0.2938
_reflns_number_gt                3412
_reflns_number_total             10352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41101j.txt
_cod_data_source_block           3
_cod_original_cell_volume        14805.3(11)
_cod_original_sg_symbol_H-M      Cmca
_cod_database_code               7214563