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_4321905
_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)(C7 N1 H5)] B1 F4'
_chemical_formula_sum            'C19 H13 B Cu F4 N3'
_chemical_formula_weight         867.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                115.909(2)
_cell_angle_beta                 100.870(2)
_cell_angle_gamma                92.052(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3378(10)
_cell_length_b                   12.4612(11)
_cell_length_c                   13.9045(13)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.27
_cell_measurement_theta_min      1.73
_cell_volume                     1719.7(3)
_computing_cell_refinement       'SHELXL-93 (Sheldrick, 1993)'
_computing_data_collection       'SHELXL-93 (Sheldrick, 1993)'
_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    'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      173(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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7377
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1995)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         4403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.133
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_obs          0.0587
_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^)+(0.0657P)^2^+0.2912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1396
_refine_ls_wR_factor_obs         0.1235
_reflns_number_observed          3189
_reflns_number_total             4638
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980800z_4.cif
_cod_data_source_block           structure6
_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^)+(0.0657P)^2^+0.2912P] 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^)+(0.0657P)^2^+0.2912P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C19 H13 B1 Cu1 F4 N3'
_cod_database_code               4321905