Lipophilic Re(CO)<sub>3</sub>pyca complexes for Mid-IR imaging applications.
Schrage, Briana R.; Frisinger, Baylee R.; Schmidtke Sobeck, Sarah J.; Ziegler, Christopher J.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 1069–1075; doi:10.1039/d0dt03743e

data_7706048
_publ_section_title
;
 Lipophilic Re(CO)<sub>3</sub>pyca complexes for Mid-IR imaging
 applications.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1069
_journal_page_last               1075
_journal_paper_doi               10.1039/d0dt03743e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C40 H56 Br2 N4 O6 Re2'
_chemical_formula_weight         1221.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                87.49(4)
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_cell_volume                     1118.4(10)
_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_number            42444
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_density_meas      ?
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_exptl_crystal_description       block
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_refine_ls_R_factor_all          0.0536
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0094P)^2^+5.6393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4602
_reflns_number_total             5549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03743e2.cif
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7706043--7706049.cif.
;
_cod_original_cell_volume        1118.4(9)
_cod_database_code               7706048
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_shelx_res_checksum              75016