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_7045029
_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         ' C18 H24 Cl2 N4 O2 Pd, Cl O4, C2 H3 N'
_chemical_formula_sum            'C20 H27 Cl3 N5 O6 Pd'
_chemical_formula_weight         646.22
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_method           SHELXL-97
_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                 102.854(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
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_cell_length_b                   9.9646(10)
_cell_length_c                   16.2762(16)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.39
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_cell_volume                     1267.4(2)
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_computing_data_reduction        'Bruker SAINT'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
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_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.094
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_exptl_absorpt_correction_T_min  0.7100
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.08
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_refine_ls_number_reflns         3087
_refine_ls_number_restraints     43
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_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+1.8096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                2693
_reflns_number_total             3087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt04366j2.cif
_cod_data_source_block           l5112
_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)/m
_cod_database_code               7045029