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_4347575
_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_absolute_configuration ad
_chemical_formula_moiety         'C25 H40 Cl2 N4 O2 Zn2, C4 H8 O'
_chemical_formula_sum            'C29 H48 Cl2 N4 O3 Zn2'
_chemical_formula_weight         702.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-05-05
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.878(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.841(2)
_cell_length_b                   12.0898(12)
_cell_length_c                   12.3600(12)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    90
_cell_measurement_theta_max      33.19
_cell_measurement_theta_min      2.45
_cell_volume                     3215.3(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      90.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker-Nonius APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_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  0.0372
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            108171
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         33.311
_diffrn_reflns_theta_min         1.672
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.694
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0723 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.8581.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1472
_exptl_crystal_recrystallization_method
'Crystallized in THF and Et2O under slow evaporation at ambient temperature.'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.004(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         12345
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0220
_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^)+(0.0290P)^2^+0.0871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0531
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                11519
_reflns_number_total             12345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00358_si_002.cif
_cod_data_source_block           pm153
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3215.3(6)
_cod_database_code               4347575
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.996(5) 0.004(5)
2. 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
3.a Ternary CH refined with riding coordinates:
 C25(H25), C20(H20), C13(H13), C18(H18)
3.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C22(H22A,H22B), C21(H21A,H21B), C15(H15A,H15B), C23(H23A,
 H23B), C029(H02A,H02B), C16(H16A,H16B), C14(H14A,H14B), C24(H24A,H24B),
 C036(H03A,H03B), C038(H03C,H03D), C039(H03E,H03F)
3.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C12(H12), C9(H9), C7(H7)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C11(H11A,
 H11B,H11C)
;
_shelx_res_checksum              3322
_shelx_hkl_checksum              32563
_shelx_shelxl_version_number     2014/7
_olex2_submission_original_sample_id AK-98
_olex2_submission_special_instructions 'No special instructions were received'