Dinucleating Ligand Platforms Supporting Indium and Zinc Catalysts for Cyclic Ester Polymerization.
Kremer, Alexandre B.; Osten, Kimberly M.; Yu, Insun; Ebrahimi, Tannaz; Aluthge, Dinesh C.; Mehrkhodavandi, Parisa; Inorganic chemistry 55 (2016) 5365–5374; doi:10.1021/acs.inorgchem.6b00358

data_4347577
_publ_section_title
;
 Dinucleating Ligand Platforms Supporting Indium and Zinc Catalysts for
 Cyclic Ester Polymerization.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5365
_journal_page_last               5374
_journal_paper_doi               10.1021/acs.inorgchem.6b00358
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C22 H42 Cl4 In2 N4 O2, C2 H3 N'
_chemical_formula_sum            'C24 H45 Cl4 In2 N5 O2'
_chemical_formula_weight         807.09
_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   mixed
_audit_creation_date             2016-03-24
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.472(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.310(2)
_cell_length_b                   11.2460(17)
_cell_length_c                   19.389(3)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      36.065
_cell_measurement_theta_min      2.663
_cell_volume                     3232.4(8)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      90.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            73072
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         36.119
_diffrn_reflns_theta_min         2.111
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0592 before and 0.0533 after correction.
The Ratio of minimum to maximum transmission is 0.9319.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.681
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         15357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+0.2208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0682
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10953
_reflns_number_total             15357
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00358_si_002.cif
_cod_data_source_block           mo_pm087_0m
_cod_database_code               4347577
_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.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B)
2.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_shelx_res_checksum              33808
_shelx_hkl_checksum              55993
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'