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_7118723
_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         'C34 H43 Cu N3 O, F6 P'
_chemical_formula_sum            'C34 H43 Cu F6 N3 O P'
_chemical_formula_weight         718.22
_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                 100.426(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8683(7)
_cell_length_b                   12.1402(9)
_cell_length_c                   16.1427(13)
_cell_measurement_reflns_used    964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     1709.3(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 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
scan:
    Number of images: 256
               Slice: -59.0000 - 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: -30.0000 - 15.0000
         Image width: 0.5000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -10.0000
                 Phi: -36.0000
                 XTD: 30.0000
              2theta: 0.0000
scan:
    Number of images: 115
               Slice: -89.5000 - -32.0000
         Image width: 0.5000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -10.0000
                 Phi: -180.0000
                 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      -0.048996
_diffrn_orient_matrix_UB_12      -0.090522
_diffrn_orient_matrix_UB_13      0.050295
_diffrn_orient_matrix_UB_21      -0.051874
_diffrn_orient_matrix_UB_22      -0.007230
_diffrn_orient_matrix_UB_23      -0.063546
_diffrn_orient_matrix_UB_31      0.035270
_diffrn_orient_matrix_UB_32      -0.046557
_diffrn_orient_matrix_UB_33      -0.023494
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15278
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.112
_diffrn_source                   RAPID3kW_Mo
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB, (Rigaku 1998)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             748
_exptl_crystal_preparation       Loop
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Flack x determined using 2697 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7422
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1413
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    0.915
_reflns_Friedel_fraction_max     0.894
_reflns_number_gt                6747
_reflns_number_total             7422
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc00271d2.cif
_cod_data_source_block           shelx_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               7118723
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H4(0.028) H25(0.034) H26(0.036) H27(0.032) H29(0.038) H6(0.03)
 H5(0.03) H32(0.033) H17(0.046) H20(0.046) H33A(0.061) H33B(0.061) H33C(0.061)
 H9A(0.062) H9B(0.062) H9C(0.062) H1A(0.055) H1B(0.055) H1C(0.055) H13(0.062)
 H15(0.058) H14(0.067) H19A(0.089) H19B(0.089) H19C(0.089) H34A(0.069)
 H34B(0.069) H34C(0.069) H31A(0.118) H31B(0.118) H31C(0.118) H18A(0.086)
 H18B(0.086) H18C(0.086) H30A(0.132) H30B(0.132) H30C(0.132) H22A(0.12)
 H22B(0.12) H22C(0.12) H21A(0.105) H21B(0.105) H21C(0.105)
 Fixed X: H4(0.3337) H25(0.9684) H26(0.8494) H27(0.5848) H29(0.333) H6(0.1402)
 H5(0.1802) H32(0.7821) H17(0.027) H20(0.5334) H33A(0.8176) H33B(0.9579)
 H33C(0.9745) H9A(0.1874) H9B(0.0449) H9C(0.1346) H1A(0.4151) H1B(0.5484)
 H1C(0.5833) H13(0.4802) H15(0.0933) H14(0.2884) H19A(-0.1264) H19B(-0.1718)
 H19C(-0.0751) H34A(1.076) H34B(1.0293) H34C(0.9662) H31A(0.3558) H31B(0.201)
 H31C(0.3365) H18A(0.1391) H18B(0.0326) H18C(0.1997) H30A(0.3505) H30B(0.2005)
 H30C(0.3427) H22A(0.5145) H22B(0.5776) H22C(0.4028) H21A(0.7161) H21B(0.7671)
 H21C(0.6944)
 Fixed Y: H4(0.5348) H25(0.2113) H26(0.0426) H27(0.0313) H29(0.251) H6(0.7695)
 H5(0.69) H32(0.4703) H17(0.5939) H20(0.7563) H33A(0.44) H33B(0.5075)
 H33C(0.3809) H9A(0.8616) H9B(0.783) H9C(0.8113) H1A(0.3391) H1B(0.4215)
 H1C(0.3115) H13(0.7835) H15(0.6104) H14(0.7039) H19A(0.6197) H19B(0.5127)
 H19C(0.504) H34A(0.3776) H34B(0.4994) H34C(0.4027) H31A(0.2648) H31B(0.2091)
 H31C(0.1368) H18A(0.4021) H18B(0.4035) H18C(0.4504) H30A(0.0215) H30B(0.0848)
 H30C(0.0863) H22A(0.9453) H22B(0.9426) H22C(0.9225) H21A(0.6905) H21B(0.8086)
 H21C(0.7911)
 Fixed Z: H4(1.0028) H25(0.8544) H26(0.8341) H27(0.8115) H29(0.831) H6(0.844)
 H5(0.9771) H32(0.8364) H17(0.5905) H20(0.6584) H33A(0.9801) H33B(0.9607)
 H33C(0.9791) H9A(0.7123) H9B(0.6948) H9C(0.6223) H1A(0.9887) H1B(1.022)
 H1C(0.9782) H13(0.4358) H15(0.3859) H14(0.3409) H19A(0.4578) H19B(0.5018)
 H19C(0.4298) H34A(0.8436) H34B(0.819) H34C(0.7582) H31A(0.6899) H31B(0.7006)
 H31C(0.6808) H18A(0.5256) H18B(0.5932) H18C(0.6156) H30A(0.8168) H30B(0.8263)
 H30C(0.8999) H22A(0.5556) H22B(0.6527) H22C(0.6186) H21A(0.5879) H21B(0.621)
 H21C(0.5259)
;
_shelx_res_checksum              61606
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'