Alpha and beta diimine cobalt complexes in isoprene polymerization: a comparative study
Alnajrani, Mohammed; Alshmimri, Sultan A.; Alsager, Omar A.; RSC Adv.  (2016) –; doi:10.1039/C6RA23308B

data_7227214
_publ_section_title
;
 Alpha and beta diimine cobalt complexes in isoprene polymerization: a
 comparative study
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA23308B
_journal_year                    2016
_chemical_formula_moiety         'C36 H40 Br2 Co N2'
_chemical_formula_sum            'C36 H40 Br2 Co N2'
_chemical_formula_weight         719.45
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2015-05-23
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2016-09-18 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.511(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.1936(17)
_cell_length_b                   12.0960(5)
_cell_length_c                   22.8296(11)
_cell_measurement_reflns_used    8001
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1960
_cell_measurement_theta_min      3.3570
_cell_volume                     6886.0(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -74.00  -13.00   1.0000   48.5500
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -57.0000 -180.0000 61

  2 omega  -25.00   45.00   1.0000   48.5500
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   77.0000 -120.0000 70

  3 omega  -35.00   31.00   1.0000   48.5500
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   77.0000   30.0000 66

  4 omega  -72.00   11.00   1.0000   48.5500
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -77.0000   90.0000 83
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0262837000
_diffrn_orient_matrix_UB_12      -0.0137646000
_diffrn_orient_matrix_UB_13      0.0218586000
_diffrn_orient_matrix_UB_21      0.0042401000
_diffrn_orient_matrix_UB_22      0.0555978000
_diffrn_orient_matrix_UB_23      0.0107884000
_diffrn_orient_matrix_UB_31      -0.0100053000
_diffrn_orient_matrix_UB_32      -0.0127196000
_diffrn_orient_matrix_UB_33      0.0235243000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32705
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.926
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.845
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         14054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0751
_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^)+(0.0205P)^2^+61.7766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10226
_reflns_number_total             14054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_depositor_comments
;

2017-11-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C72 H80 Br4 Co2 N4'
_cod_original_formula_weight         1438.90
_cod_original_formula_moiety         '2(C36 H40 Br2 Co N2)'
_cod_original_formula_units_Z            4
_cod_data_source_file            c6ra23308b2.cif
_cod_data_source_block           A
_cod_database_code               7227214
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         C29H42N2CoBr2
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H71(0.049) H12(0.04) H58(0.049) H72(0.044) H59A(0.082)
 H59B(0.082) H59C(0.082) H8(0.041) H55(0.057) H34(0.045) H68(0.045) H7(0.044)
 H70(0.047) H6(0.043) H11(0.047) H10(0.044) H66(0.042) H29(0.056) H67(0.049)
 H22(0.062) H41(0.078) H19(0.06) H27(0.065) H15(0.07) H53(0.064) H46(0.059)
 H17(0.077) H28(0.068) H51(0.068) H39(0.068) H40(0.075) H31(0.071) H60A(0.108)
 H60B(0.108) H60C(0.108) H24A(0.102) H24B(0.102) H24C(0.102) H16(0.086)
 H23A(0.099) H23B(0.099) H23C(0.099) H21A(0.118) H21B(0.118) H21C(0.118)
 H48A(0.128) H48B(0.128) H48C(0.128) H45A(0.137) H45B(0.137) H45C(0.137)
 H33A(0.159) H33B(0.159) H33C(0.159) H20A(0.139) H20B(0.139) H20C(0.139)
 H36A(0.09) H36B(0.09) H36C(0.09) H52(0.081) H56A(0.088) H56B(0.088)
 H56C(0.088) H43(0.072) H32A(0.098) H32B(0.098) H32C(0.098) H35A(0.11)
 H35B(0.11) H35C(0.11) H57A(0.113) H57B(0.113) H57C(0.113) H44A(0.121)
 H44B(0.121) H44C(0.121) H47A(0.12) H47B(0.12) H47C(0.12)
 Fixed X: H71(1.0695) H12(0.4589) H58(1.0067) H72(1.0405) H59A(1.0772)
 H59B(1.0446) H59C(1.0145) H8(0.5848) H55(0.9011) H34(0.4861) H68(0.9291)
 H7(0.6652) H70(1.0202) H6(0.6866) H11(0.435) H10(0.4906) H66(0.8179)
 H29(0.3761) H67(0.8453) H22(0.6839) H41(0.7084) H19(0.6531) H27(0.4575)
 H15(0.7851) H53(1.1106) H46(0.8371) H17(0.809) H28(0.3789) H51(1.0242)
 H39(0.693) H40(0.6621) H31(0.5868) H60A(1.1189) H60B(1.0834) H60C(1.0837)
 H24A(0.7325) H24B(0.6913) H24C(0.673) H16(0.8379) H23A(0.7652) H23B(0.7444)
 H23C(0.7905) H21A(0.6441) H21B(0.652) H21C(0.6999) H48A(0.7575) H48B(0.7968)
 H48C(0.7457) H45A(0.7088) H45B(0.7565) H45C(0.7378) H33A(0.5343) H33B(0.5961)
 H33C(0.5718) H20A(0.7418) H20B(0.6885) H20C(0.7296) H36A(0.4722) H36B(0.4427)
 H36C(0.4099) H52(1.1035) H56A(0.9628) H56B(0.9002) H56C(0.9366) H43(0.8168)
 H32A(0.5579) H32B(0.5944) H32C(0.5319) H35A(0.3738) H35B(0.4095) H35C(0.4138)
 H57A(0.9142) H57B(0.8793) H57C(0.9399) H44A(0.8138) H44B(0.8054) H44C(0.7561)
 H47A(0.7956) H47B(0.8465) H47C(0.8474)
 Fixed Y: H71(0.4616) H12(0.8853) H58(0.1751) H72(0.4154) H59A(0.1774)
 H59B(0.0739) H59C(0.1762) H8(0.8148) H55(0.5053) H34(0.638) H68(0.3485)
 H7(0.7412) H70(0.4242) H6(0.6996) H11(0.927) H10(0.8911) H66(0.2385)
 H29(0.8129) H67(0.2745) H22(0.8979) H41(0.0571) H19(0.5119) H27(1.0939)
 H15(0.5082) H53(0.3543) H46(0.0585) H17(0.8302) H28(0.9993) H51(0.6323)
 H39(0.3857) H40(0.2143) H31(0.9744) H60A(0.1861) H60B(0.2068) H60C(0.0902)
 H24A(0.982) H24B(1.0479) H24C(0.9416) H16(0.6604) H23A(0.9218) H23B(1.0362)
 H23C(0.9747) H21A(0.4816) H21B(0.3644) H21C(0.4226) H48A(-0.0042) H48B(-
 0.1008) H48C(-0.0791) H45A(0.521) H45B(0.5814) H45C(0.4649) H33A(1.1563)
 H33B(1.1564) H33C(1.0723) H20A(0.3661) H20B(0.3484) H20C(0.4388) H36A(0.6361)
 H36B(0.5352) H36C(0.6396) H52(0.5424) H56A(0.667) H56B(0.6589) H56C(0.5631)
 H43(0.4502) H32A(1.0311) H32B(1.1229) H32C(1.1374) H35A(0.6497) H35B(0.55)
 H35C(0.6639) H57A(0.6062) H57B(0.6717) H57C(0.702) H44A(0.4852) H44B(0.594)
 H44C(0.5349) H47A(-0.0523) H47B(-0.09) H47C(0.0209)
 Fixed Z: H71(0.7136) H12(0.2502) H58(0.8728) H72(0.794) H59A(1.0027)
 H59B(0.9662) H59C(0.9784) H8(0.1024) H55(0.8252) H34(0.3555) H68(0.5239)
 H7(0.1668) H70(0.6095) H6(0.2741) H11(0.1425) H10(0.0922) H66(0.5857)
 H29(0.3421) H67(0.5034) H22(0.4234) H41(0.6043) H19(0.3934) H27(0.3883)
 H15(0.3938) H53(0.9714) H46(0.7395) H17(0.413) H28(0.3566) H51(0.9251)
 H39(0.5923) H40(0.5563) H31(0.424) H60A(0.924) H60B(0.8515) H60C(0.8817)
 H24A(0.3451) H24B(0.3638) H24C(0.3214) H16(0.4021) H23A(0.5105) H23B(0.4777)
 H23C(0.4662) H21A(0.2912) H21B(0.3229) H21C(0.3137) H48A(0.7498) H48B(0.7523)
 H48C(0.6897) H45A(0.6735) H45B(0.7275) H45C(0.7405) H33A(0.4499) H33B(0.4666)
 H33C(0.5001) H20A(0.4322) H20B(0.4421) H20C(0.4817) H36A(0.4494) H36B(0.4067)
 H36C(0.4103) H52(0.9797) H56A(0.7961) H56B(0.7607) H56C(0.7542) H43(0.7222)
 H32A(0.3184) H32B(0.3634) H32C(0.3333) H35A(0.2904) H35B(0.2873) H35C(0.2569)
 H57A(0.9182) H57B(0.8563) H57C(0.8937) H44A(0.6196) H44B(0.6517) H44C(0.5994)
 H47A(0.6213) H47B(0.6804) H47C(0.6453)
;
_shelx_res_checksum              25446
_olex2_submission_special_instructions 'No special instructions were received'