Square planar Cu(i) stabilized by a pyridinediimine ligand.
Cheung, Pui Man; Berger, Robert F.; Zakharov, Lev N.; Gilbertson, John D.; Chemical communications (Cambridge, England) 52 (2016) 4156–4159; doi:10.1039/c6cc00271d

data_7118725
_publ_section_title
;
 Square planar Cu(i) stabilized by a pyridinediimine ligand.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4156
_journal_page_last               4159
_journal_paper_doi               10.1039/c6cc00271d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C42 H38 Cu N6, F6 P'
_chemical_formula_sum            'C42 H38 Cu F6 N6 P'
_chemical_formula_weight         835.29
_chemical_name_systematic
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 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-12-21
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-01-11 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.597(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8812(19)
_cell_length_b                   17.179(2)
_cell_length_c                   15.5446(18)
_cell_measurement_reflns_used    6613
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.40
_cell_measurement_theta_min      2.16
_cell_volume                     3954.9(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38883
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_min         1.771
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9748
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+2.5844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1335
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5745
_reflns_number_total             9748
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc00271d2.cif
_cod_data_source_block           mo_gilb230_0m
_cod_depositor_comments
'Adding full bibliography for 7118721--7118725.cif.'
_cod_original_cell_volume        3955.0(8)
_cod_database_code               7118725
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.847
_shelx_estimated_absorpt_t_min   0.812
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1A(0.087) H1B(0.087) H1C(0.087) H4A(0.062) H5A(0.073) H6B(0.064)
 H9A(0.081) H9B(0.081) H9C(0.081) H11A(0.054) H12A(0.061) H13A(0.055)
 H14A(0.051) H15A(0.045) H17A(0.064) H18A(0.081) H19A(0.087) H20A(0.074)
 H21A(0.061) H22A(0.104) H22B(0.104) H22C(0.104) H25A(0.073) H26A(0.086)
 H27A(0.069) H30A(0.099) H30B(0.099) H30C(0.099) H32A(0.056) H33A(0.063)
 H34A(0.062) H35A(0.059) H36A(0.05) H38A(0.06) H39A(0.07) H40A(0.069)
 H41A(0.075) H42A(0.066)
 Fixed X: H1A(0.0266) H1B(-0.0117) H1C(-0.0308) H4A(-0.0419) H5A(-0.0418)
 H6B(0.0935) H9A(0.3242) H9B(0.2222) H9C(0.2456) H11A(0.1666) H12A(0.1902)
 H13A(0.2246) H14A(0.2451) H15A(0.2259) H17A(0.3709) H18A(0.5143) H19A(0.6401)
 H20A(0.6234) H21A(0.481) H22A(0.5099) H22B(0.5447) H22C(0.5801) H25A(0.5941)
 H26A(0.6121) H27A(0.4917) H30A(0.2808) H30B(0.378) H30C(0.3656) H32A(0.3647)
 H33A(0.3322) H34A(0.3031) H35A(0.3062) H36A(0.339) H38A(0.1906) H39A(0.055)
 H40A(-0.0498) H41A(-0.0197) H42A(0.1132)
 Fixed Y: H1A(0.0759) H1B(0.1591) H1C(0.0866) H4A(0.2049) H5A(0.2816)
 H6B(0.302) H9A(0.2989) H9B(0.2784) H9C(0.3506) H11A(0.1133) H12A(0.0182) H13A(-
 0.1081) H14A(-0.1377) H15A(-0.0421) H17A(0.1564) H18A(0.1432) H19A(0.1857)
 H20A(0.2394) H21A(0.2509) H22A(0.2069) H22B(0.1198) H22C(0.1809) H25A(0.0497)
 H26A(-0.0391) H27A(-0.0618) H30A(-0.0476) H30B(-0.0095) H30C(-0.0924)
 H32A(0.3259) H33A(0.4311) H34A(0.4115) H35A(0.2864) H36A(0.1811) H38A(0.0954)
 H39A(0.085) H40A(-0.0087) H41A(-0.0903) H42A(-0.0775)
 Fixed Z: H1A(-0.0566) H1B(-0.0355) H1C(0.0231) H4A(0.1069) H5A(0.2307)
 H6B(0.316) H9A(0.4017) H9B(0.4126) H9C(0.3554) H11A(-0.1328) H12A(-0.2333)
 H13A(-0.1899) H14A(-0.0431) H15A(0.0588) H17A(0.4257) H18A(0.4983)
 H19A(0.4356) H20A(0.2981) H21A(0.2233) H22A(-0.034) H22B(-0.0279) H22C(0.0439)
 H25A(0.104) H26A(0.2182) H27A(0.2993) H30A(0.3905) H30B(0.4051) H30C(0.3608)
 H32A(0.0907) H33A(-0.0018) H34A(-0.1497) H35A(-0.2048) H36A(-0.114)
 H38A(0.3707) H39A(0.4314) H40A(0.382) H41A(0.2702) H42A(0.2052)
;
_shelx_res_checksum              52795
_olex2_submission_special_instructions 'No special instructions were received'