Dinuclear tethered pyridine, diimine complexes.
Dammann, Wiebke; Buban, Tabea; Schiller, Carl; Burger, Peter; Dalton transactions (Cambridge, England : 2003) 47 (2018) 12105–12117; doi:10.1039/c8dt02347f

data_7702213
_publ_section_title
;
 Dinuclear tethered pyridine, diimine complexes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12105
_journal_page_last               12117
_journal_paper_doi               10.1039/c8dt02347f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C40 H50 Cl4 N6 Zn2, C4 H8 O'
_chemical_formula_sum            'C44 H58 Cl4 N6 O Zn2'
_chemical_formula_weight         959.50
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-07-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-18 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6246(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1202(11)
_cell_length_b                   13.9999(15)
_cell_length_c                   31.600(3)
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      2.42
_cell_volume                     4475.3(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0228
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            66780
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.289
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       bar
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         10236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0277P)^2^+6.4090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9233
_reflns_number_total             10236
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02347f2.cif
_cod_data_source_block           compound_12zncl2
_cod_database_code               7702213
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.935
_shelx_estimated_absorpt_t_min   0.877
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C14B) = Uanis(C14)
Uanis(C15B) = Uanis(C16)
Uanis(C1S) = Uanis(C1T)
Uanis(C2S) = Uanis(C2T)
Uanis(C3S) = Uanis(C3T)
Uanis(C4S) = Uanis(C4T)
Uanis(O1S) = Uanis(O1T)
Uanis(C12) = Uanis(C13B)
Uanis(N2B) = Uanis(N2AD)
3. Same fragment restrains
{O1S, C1S, C2S, C3S, C4S} sigma for 1-2: 0.02, 1-3: 0.04
as
{O1S, C1S, C2S, C3S, C4S}
4. Others
 Sof(O1T)=Sof(C1T)=Sof(H1TA)=Sof(H1TB)=Sof(C2T)=Sof(H2TA)=Sof(H2TB)=Sof(C3T)=
 Sof(H3TA)=Sof(H3TB)=Sof(C4T)=Sof(H4TA)=Sof(H4TB)=1-FVAR(1)
 Sof(O1S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(C3S)=
 Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=FVAR(1)
 Sof(N2AD)=Sof(C11)=Sof(H11E)=Sof(H11F)=Sof(C12)=Sof(H12G)=Sof(H12H)=Sof(C13)=
 Sof(H13E)=Sof(H13F)=Sof(C14)=Sof(H14E)=Sof(H14F)=Sof(C15)=Sof(H15G)=Sof(H15H)=
 Sof(H15I)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=1-FVAR(2)
 Sof(N2B)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(C13B)=Sof(H13C)=Sof(H13D)=
 Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(C14B)=Sof(H14C)=Sof(H14D)=Sof(C15A)=
 Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C10A(H10A,H10B), C10B(H10C,H10D), C11A(H11A,H11B), C11B(H11C,H11D), C13A(H13A,
 H13B), C11(H11E,H11F), C13B(H13C,H13D), C12(H12G,H12H), C14A(H14A,H14B),
 C13(H13E,H13F), C14B(H14C,H14D), C14(H14E,H14F), C1S(H1SA,H1SB), C2S(H2SA,
 H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C1T(H1TA,H1TB), C2T(H2TA,H2TB),
 C3T(H3TA,H3TB), C4T(H4TA,H4TB)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C4A(H4A), C4B(H4B), C5(H5), C6(H6), C6A(H6A),
 C6B(H6B), C7(H7)
5.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,
 H9BC), C12A(H12A,H12B,H12C), C12B(H12D,H12E,H12F), C15A(H15A,H15B,H15C),
 C15(H15G,H15H,H15I), C15B(H15D,H15E,H15F), C16(H16A,H16B,H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'