Electronic versus steric effects of pyridinophane ligands on Pd(iii) complexes.
Tang, Fengzhi; Park, Sungho V.; Rath, Nigam P.; Mirica, Liviu M.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1151–1158; doi:10.1039/c7dt04366j

data_7045030
_publ_section_title
;
 Electronic versus steric effects of pyridinophane ligands on Pd(iii)
 complexes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1151
_journal_page_last               1158
_journal_paper_doi               10.1039/c7dt04366j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         ' C19 H27 Cl N4 O2 Pd, Cl O4'
_chemical_formula_sum            'C19 H27 Cl2 N4 O6 Pd'
_chemical_formula_weight         584.75
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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_audit_update_record
;
2017-10-31 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.078(2)
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_cell_length_c                   13.8150(7)
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       block
_exptl_crystal_F_000             1188
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_exptl_crystal_size_min          0.19
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_refine_diff_density_min         -0.785
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     307
_refine_ls_number_reflns         5326
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_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0133P)^2^+8.2142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                4553
_reflns_number_total             5326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt04366j2.cif
_cod_data_source_block           l17312
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'no' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045029--7045031.cif.

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7045030