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_7118722
_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_absolute_configuration ad
_chemical_formula_moiety         'C33 H43 Cl Cu N3, F6 P'
_chemical_formula_sum            'C33 H43 Cl Cu F6 N3 P'
_chemical_formula_weight         725.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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                 100.785(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6259(6)
_cell_length_b                   11.8633(8)
_cell_length_c                   16.6506(12)
_cell_measurement_reflns_used    1006
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     1673.8(2)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
scan:
    Number of images: 254
               Slice: -58.0000 - 69.0000
         Image width: 0.5000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 9.0000
                 Phi: 144.0000
                 XTD: 30.0000
              2theta: 0.0000
scan:
    Number of images: 90
               Slice: -40.0000 - 5.0000
         Image width: 0.5000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -82.0000
                 Phi: -180.0000
                 XTD: 30.0000
              2theta: 0.0000
scan:
    Number of images: 118
               Slice: -73.0000 - -14.0000
         Image width: 0.5000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -10.0000
                 Phi: 108.0000
                 XTD: 30.0000
              2theta: 0.0000
;
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku XtaLABPRO
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.098607
_diffrn_orient_matrix_UB_12      -0.052921
_diffrn_orient_matrix_UB_13      -0.034412
_diffrn_orient_matrix_UB_21      0.021924
_diffrn_orient_matrix_UB_22      0.068568
_diffrn_orient_matrix_UB_23      -0.042623
_diffrn_orient_matrix_UB_31      0.037827
_diffrn_orient_matrix_UB_32      0.015723
_diffrn_orient_matrix_UB_33      0.044751
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14835
_diffrn_reflns_point_group_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.764
_diffrn_reflns_theta_min         2.907
_diffrn_source                   RAPID3kW_Mo
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       Plate
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.296
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details
;
 Flack x determined using 2292 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6867
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0657
_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^)+(0.1424P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1860
_reflns_Friedel_coverage         0.681
_reflns_Friedel_fraction_full    0.782
_reflns_Friedel_fraction_max     0.740
_reflns_number_gt                6209
_reflns_number_total             6867
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc00271d2.cif
_cod_data_source_block           gilb215_trans
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118721--7118725.cif.
;
_cod_database_code               7118722
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1A(0.051) H1B(0.051) H1C(0.051) H4(0.028) H5(0.03) H6(0.032)
 H9A(0.058) H9B(0.058) H9C(0.058) H12(0.035) H13(0.038) H14(0.035) H16(0.039)
 H17A(0.088) H17B(0.088) H17C(0.088) H18A(0.063) H18B(0.063) H18C(0.063)
 H19(0.037) H20A(0.08) H20B(0.08) H20C(0.08) H21A(0.073) H21B(0.073)
 H21C(0.073) H24(0.054) H25(0.058) H26(0.053) H28(0.047) H29A(0.092)
 H29B(0.092) H29C(0.092) H30A(0.103) H30B(0.103) H30C(0.103) H31(0.055)
 H32A(0.111) H32B(0.111) H32C(0.111) H33A(0.082) H33B(0.082) H33C(0.082)
 Fixed X: H1A(0.1098) H1B(0.0245) H1C(0.1805) H4(0.1169) H5(0.159) H6(0.306)
 H9A(0.5686) H9B(0.4975) H9C(0.3878) H12(0.9323) H13(0.8076) H14(0.5376)
 H16(0.2818) H17A(0.26) H17B(0.1372) H17C(0.2979) H18A(0.3053) H18B(0.1618)
 H18C(0.3258) H19(0.7465) H20A(0.9153) H20B(0.9748) H20C(1.0454) H21A(0.9681)
 H21B(0.9403) H21C(0.8073) H24(0.4028) H25(0.238) H26(0.088) H28(0.1211)
 H29A(0.1648) H29B(0.0065) H29C(0.0031) H30A(-0.128) H30B(-0.1634) H30C(-
 0.0844) H31(0.4635) H32A(0.7132) H32B(0.6631) H32C(0.6496) H33A(0.3263)
 H33B(0.5005) H33C(0.4554)
 Fixed Y: H1A(0.204) H1B(0.213) H1C(0.143) H4(0.2251) H5(0.309) H6(0.4727)
 H9A(0.7016) H9B(0.6032) H9C(0.6999) H12(0.802) H13(0.9744) H14(0.9844)
 H16(0.758) H17A(0.922) H17B(0.827) H17C(0.7963) H18A(0.9043) H18B(0.9342)
 H18C(0.9921) H19(0.5369) H20A(0.6099) H20B(0.5016) H20C(0.6199) H21A(0.6359)
 H21B(0.5057) H21C(0.5829) H24(0.2326) H25(0.3531) H26(0.482) H28(0.5349)
 H29A(0.6648) H29B(0.6892) H29C(0.6309) H30A(0.4348) H30B(0.5338) H30C(0.4227)
 H31(0.2141) H32A(0.1839) H32B(0.311) H32C(0.2347) H33A(0.0675) H33B(0.0329)
 H33C(0.069)
 Fixed Z: H1A(0.637) H1B(0.712) H1C(0.7192) H4(0.8615) H5(0.9901) H6(1.0143)
 H9A(0.9825) H9B(1.027) H9C(0.9849) H12(0.8304) H13(0.8125) H14(0.8018)
 H16(0.8282) H17A(0.7074) H17B(0.715) H17C(0.6894) H18A(0.9188) H18B(0.8494)
 H18C(0.8513) H19(0.8343) H20A(0.7463) H20B(0.7968) H20C(0.8255) H21A(0.9596)
 H21B(0.9487) H21C(0.9712) H24(0.4524) H25(0.3707) H26(0.4281) H28(0.6391)
 H29A(0.5406) H29B(0.5709) H29C(0.486) H30A(0.5326) H30B(0.5889) H30C(0.628)
 H31(0.6702) H32A(0.6357) H32B(0.6268) H32C(0.5489) H33A(0.5897) H33B(0.6268)
 H33C(0.5348)
;
_shelx_res_checksum              13178
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'