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_7118721
_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         'C35 H46 Cu N4, F6 P1'
_chemical_formula_sum            'C35 H46 Cu F6 N4 P'
_chemical_formula_weight         731.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.80
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   24.20(8)
_cell_length_c                   17.53(5)
_cell_measurement_reflns_used    2842
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     3675(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
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CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
scan:
    Number of images: 233
               Slice: -27.0000 - 89.5000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 63.0000
                 Phi: 36.0000
                 XTD: 30.0000
              2theta: 0.0000
scan:
    Number of images: 128
               Slice: 0.0000 - 64.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 45.0000
                 Phi: -144.0000
                 XTD: 30.0000
              2theta: 0.0000
scan:
    Number of images: 107
               Slice: -90.0000 - -36.5000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -82.0000
                 Phi: 36.0000
                 XTD: 30.0000
              2theta: 0.000
;
_diffrn_measurement_device_type
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Rigaku XtaLABPRO
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_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.103431
_diffrn_orient_matrix_UB_12      -0.051207
_diffrn_orient_matrix_UB_13      -0.003097
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_diffrn_orient_matrix_UB_22      -0.020775
_diffrn_orient_matrix_UB_23      0.034502
_diffrn_orient_matrix_UB_31      -0.008389
_diffrn_orient_matrix_UB_32      -0.048999
_diffrn_orient_matrix_UB_33      -0.031753
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1766
_diffrn_reflns_av_unetI/netI     0.1572
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.351
_diffrn_source                   RAPID3kW_Mo
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1528
_exptl_crystal_preparation       Loop
_exptl_crystal_size_max          0.5o
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.784
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7478
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0888
_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^)+(0.1583P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2239
_refine_ls_wR_factor_ref         0.2701
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4625
_reflns_number_total             7478
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc00271d2.cif
_cod_data_source_block           gilb209_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.
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_cod_original_cell_volume        3675(20)
_cod_database_code               7118721
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H5(0.032) H6(0.03) H4(0.03) H28(0.032) H27(0.032) H30(0.036)
 H11A(0.053) H11B(0.053) H11C(0.053) H1A(0.052) H1B(0.052) H1C(0.052)
 H26(0.032) H33(0.036) H14(0.047) H9A(0.052) H9B(0.052) H9C(0.052) H21(0.053)
 H20A(0.051) H20B(0.051) H20C(0.051) H16(0.045) H15(0.049) H18(0.037)
 H35A(0.064) H35B(0.064) H35C(0.064) H34A(0.077) H34B(0.077) H34C(0.077)
 H19A(0.07) H19B(0.07) H19C(0.07) H23A(0.094) H23B(0.094) H23C(0.094)
 H32A(0.101) H32B(0.101) H32C(0.101) H22A(0.092) H22B(0.092) H22C(0.092)
 H31A(0.1) H31B(0.1) H31C(0.1)
 Fixed X: H5(0.7724) H6(0.7836) H4(0.6661) H28(0.5707) H27(0.3115) H30(0.754)
 H11A(0.3952) H11B(0.4505) H11C(0.5721) H1A(0.5243) H1B(0.512) H1C(0.6745)
 H26(0.1376) H33(0.2406) H14(0.8548) H9A(0.8182) H9B(0.9114) H9C(0.7656)
 H21(0.917) H20A(0.5066) H20B(0.3289) H20C(0.3999) H16(0.4326) H15(0.6443)
 H18(0.3751) H35A(0.0295) H35B(0.031) H35C(0.1656) H34A(0.1321) H34B(0.0113)
 H34C(0.0064) H19A(0.2173) H19B(0.1412) H19C(0.2127) H23A(1.0734) H23B(1.1507)
 H23C(1.0806) H32A(0.7799) H32B(0.9312) H32C(0.8371) H22A(0.8048) H22B(0.9845)
 H22C(0.8868) H31A(0.7685) H31B(0.8912) H31C(0.7231)
 Fixed Y: H5(0.4666) H6(0.3701) H4(0.5069) H28(0.4532) H27(0.4608) H30(0.4302)
 H11A(0.1542) H11B(0.1791) H11C(0.1591) H1A(0.5251) H1B(0.5361) H1C(0.5298)
 H26(0.45) H33(0.4238) H14(0.1169) H9A(0.2273) H9B(0.2824) H9C(0.2714)
 H21(0.2552) H20A(0.2187) H20B(0.2261) H20C(0.1667) H16(0.1004) H15(0.0632)
 H18(0.2434) H35A(0.4926) H35B(0.4818) H35C(0.5151) H34A(0.3504) H34B(0.3765)
 H34C(0.3913) H19A(0.142) H19B(0.2007) H19C(0.1748) H23A(0.1677) H23B(0.222)
 H23C(0.1792) H32A(0.5134) H32B(0.4787) H32C(0.475) H22A(0.2745) H22B(0.2745)
 H22C(0.2237) H31A(0.3763) H31B(0.3694) H31C(0.3469)
 Fixed Z: H5(0.4645) H6(0.4574) H4(0.5605) H28(0.972) H27(0.9588) H30(0.8138)
 H11A(0.7633) H11B(0.8485) H11C(0.8041) H1A(0.7341) H1B(0.6446) H1C(0.7042)
 H26(0.8373) H33(0.6555) H14(0.7239) H9A(0.5195) H9B(0.5222) H9C(0.4525)
 H21(0.6678) H20A(0.4404) H20B(0.4038) H20C(0.4193) H16(0.5819) H15(0.6686)
 H18(0.5369) H35A(0.705) H35B(0.617) H35C(0.6727) H34A(0.7135) H34B(0.6417)
 H34C(0.7281) H19A(0.4968) H19B(0.49) H19C(0.5732) H23A(0.7601) H23B(0.7399)
 H23C(0.6731) H32A(0.8933) H32B(0.903) H32C(0.9669) H22A(0.7687) H22B(0.8027)
 H22C(0.8174) H31A(0.9587) H31B(0.9097) H31C(0.8763)
;
_shelx_res_checksum              45103
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'