Dual-Emissive Platinum(II) Metallacycles with Thiophene-Containing Bisacetylide Ligands.
Cao, Yang; Wolf, Michael O.; Patrick, Brian O.; Inorganic chemistry 55 (2016) 8985–8993; doi:10.1021/acs.inorgchem.6b01464

data_4348644
_publ_section_title
;
 Dual-Emissive Platinum(II) Metallacycles with Thiophene-Containing
 Bisacetylide Ligands.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8985
_journal_page_last               8993
_journal_paper_doi               10.1021/acs.inorgchem.6b01464
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C47 H36 P2 Pt S, C H2 Cl2'
_chemical_formula_sum            'C48 H38 Cl2 P2 Pt S'
_chemical_formula_weight         974.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.21 svn.r3092 for OlexSys, GUI svn.r4949)
;
_cell_angle_alpha                90
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_cell_measurement_reflns_used    9720
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.07
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_cell_volume                     8072.2(10)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
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_computing_structure_solution    'XT (Sheldrick, 2008)'
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_diffrn_detector                 'Bruker APEX2 area detector'
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0420
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_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
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_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.098
_diffrn_reflns_theta_min         1.623
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.774
_exptl_absorpt_correction_T_max  0.590
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0878 before and 0.0467 after correction. The Ratio of minimum to maximum transmission is 0.7613. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       prism
_exptl_crystal_F_000             3872
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_exptl_crystal_size_mid          0.27
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_refine_diff_density_max         1.115
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         23688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+3.2103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19996
_reflns_number_total             23688
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01464_si_004.cif
_cod_data_source_block           mw252
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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_database_code               4348644
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.620
_shelx_estimated_absorpt_t_min   0.360
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C80(H80A,H80B), C81(H81A,
 H81B), C82(H82A,H82B), C95(H95A,H95B), C96(H96A,H96B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C51(H51),
  C52(H52), C53(H53), C54(H54), C57(H57), C58(H58), C61(H61), C62(H62),
 C63(H63), C64(H64), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C75(H75),
  C76(H76), C77(H77), C78(H78), C79(H79), C84(H84), C85(H85), C86(H86),
 C87(H87), C88(H88), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94)
;
_shelx_res_checksum              48927
_shelx_hkl_checksum              55807
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'