New Linear Coordination Polymers Based on Copper(I) and 4,7-Phenanthroline: Structure Dependence on Solvent and Counteranion
Susan Lopez; Steven W. Keller; Inorganic Chemistry 38 (1999) 1883–1888; doi:10.1021/ic980800z

data_4321903
_publ_contact_author
;
 Steven W. Keller
 123 Chemistry
 Department of Chemistry
 University of Missouri- Columbia
 Columbia, MO 65211
;
_publ_contact_author_email       chemsk@showme.missouri.edu
_publ_section_title
;
 New Linear Coordination Polymers Based on Copper(I) and
 4,7-Phenanthroline: Structure Dependence on Solvent and Counteranion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1883
_journal_page_last               1888
_journal_paper_doi               10.1021/ic980800z
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         '[Cu1 (C12 N2 H8)(C2 H3 N1)] B1 F4'
_chemical_formula_sum            'C14 H11 B Cu F4 N3'
_chemical_formula_weight         371.61
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7677(5)
_cell_length_b                   11.5140(7)
_cell_length_c                   14.8858(9)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.27
_cell_measurement_theta_min      1.73
_cell_volume                     1492.94(15)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemns, 1995)'
_computing_data_reduction        'SHELXL-93 (Sheldrick, 1993'
_computing_molecular_graphics
'SHELXL-93 (Sheldrick, 1993) and RES2INS (Barbour, 1996)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART/CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3235
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cubic
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.003
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_obs          0.0353
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+0.9390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0942
_refine_ls_wR_factor_obs         0.0887
_reflns_number_observed          2652
_reflns_number_total             3235
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980800z_2.cif
_cod_data_source_block           structure4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+0.9390P] 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^)+(0.0467P)^2^+0.9390P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1492.9(2)
_cod_original_formula_sum        'C14 H11 B1 Cu F4 N3'
_cod_database_code               4321903