[Cu(N^N)(P^P)](+) complexes with 2,2':6',2''-terpyridine ligands as the N^N domain.
Murray, Niamh S.; Keller, Sarah; Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Prescimone, Alessandro; Dalton transactions (Cambridge, England : 2003) 44 (2015) 7626–7633; doi:10.1039/c5dt00517e

data_7034640
_publ_section_title
;
 [Cu(N^N)(P^P)](+) complexes with 2,2':6',2''-terpyridine ligands as the
 N^N domain.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7626
_journal_page_last               7633
_journal_paper_doi               10.1039/c5dt00517e
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        N.S.Murray
_chemical_formula_moiety         'C61 H51 Cu1 F6 N3 O2 P3'
_chemical_formula_sum            'C61 H51 Cu F6 N3 O2 P3'
_chemical_formula_weight         1128.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2014-10-03
_audit_creation_method           CRYSTALS_ver_14.61
_audit_update_record
;
2014-12-27 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.530(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5733(12)
_cell_length_b                   20.7239(18)
_cell_length_c                   18.0544(16)
_cell_measurement_reflns_used    6585
_cell_measurement_temperature    123
_cell_measurement_theta_max      66
_cell_measurement_theta_min      3
_cell_volume                     5253.6(8)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31539
_diffrn_reflns_theta_full        66.590
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         3.476
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.036
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.12
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9709
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.0005146
_refine_ls_shift/su_mean         0.0000148
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 12.2 18.4 8.88 2.26 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1962
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.1962
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                6743
_reflns_number_total             9143
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0896
_oxford_refine_ls_scale          0.09397(4)
_oxford_reflns_number_all        9133
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'nsm090_123k_0m in P2(1)/n'
_cod_data_source_file            c5dt00517e2.cif
_cod_data_source_block           NSM090_123K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7034639--7034640.cif.
;
_cod_original_cell_volume        5253.6(5)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C61 H51 Cu1 F6 N3 O2 P3'
_cod_database_code               7034640