Helical and network coordination polymers based on a novel C2-symmetric ligand : SHG enhancement through specific metal coordination.
Anthony, S Philip; Radhakrishnan, T P; Chemical communications (Cambridge, England)  (2004) 1058–1059; doi:10.1039/b316931f

data_7102605
_publ_section_title
;
 Helical and network coordination polymers based on a novel
 C2-symmetric ligand : SHG enhancement through specific metal
 coordination.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1058
_journal_page_last               1059
_journal_paper_doi               10.1039/b316931f
_journal_year                    2004
_chemical_formula_sum            'C14 H18 Cu0.5 F3 N2 O P0.5'
_chemical_formula_weight         334.56
_chemical_name_common            Copper(BCDC)Hexafluorophosphate.Tetrahydrofuran
_chemical_name_systematic
;
Copper(BCDC)Hexafluorophosphate.Tetrahydrofuran
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2bc 2'
_symmetry_space_group_name_H-M   'P 2 21 21'
_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            4
_cell_length_a                   9.5577(9)
_cell_length_b                   10.4800(12)
_cell_length_c                   15.639(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1566.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3086
_diffrn_reflns_theta_full        31.96
_diffrn_reflns_theta_max         31.96
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.82
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.9756
_exptl_absorpt_correction_type   'Empirical (psi-scan)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             692
_exptl_crystal_size_max          '0.56 mm'
_exptl_crystal_size_mid          '0.52 mm'
_exptl_crystal_size_min          '0.48 mm'
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.35
_refine_diff_density_rms         0.07
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.0424(439)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         1530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0653
_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^)+(0.0933P)^2^+0.0143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.2112
_reflns_number_gt                1530
_reflns_number_total             3030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b316931f.txt
_cod_data_source_block           CUBCDCPF6THF
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0933P)^2^+0.0143P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0933P)^2^+0.0143P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P22121
_cod_original_formula_sum        'C14 H18 Cu0.50 F3 N2 O P0.50'
_cod_database_code               7102605