Non-order-disorder allotwinning of the rhenium pincer complex cis-Re[(PNP<sup>CH<sub>2</sub></sup>-iPr)(CO)<sub>2</sub>Cl].
Glatz, Mathias; Stöger, Berthold; Kirchner, Karl; Acta crystallographica Section B, Structural science, crystal engineering and materials 73 (2017) 941–949; doi:10.1107/S205252061701006X

data_2311277
_publ_section_title
;
 Non-order-disorder allotwinning of the rhenium pincer complex
 cis-Re[(PNP<sup>CH<sub>2</sub></sup>-iPr)(CO)<sub>2</sub>Cl].
;
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              941
_journal_page_last               949
_journal_paper_doi               10.1107/S205252061701006X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_sum            'C21 H35 Cl N O2 P2 Re'
_chemical_formula_weight         617.1
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_audit_creation_method           'Jana2006 Version : 26/04/2017'
_cell_angle_alpha                90
_cell_angle_beta                 107.480(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.6854(13)
_cell_length_b                   10.7708(8)
_cell_length_c                   25.599(3)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    200
_cell_measurement_theta_max      18.10
_cell_measurement_theta_min      2.02
_cell_volume                     4914.1(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2016)'
_computing_data_collection       'Apex 3 (Bruker, 2016)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2016)'
_computing_molecular_graphics    'Mercury (C. F. Macrae et al., 2008)'
_computing_structure_refinement  'Jana 2006 (V. Pet\<r\'i\<cek et al., 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.87
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            33905
_diffrn_reflns_theta_full        21.55
_diffrn_reflns_theta_max         30.15
_diffrn_reflns_theta_min         1.7
_exptl_absorpt_coefficient_mu    5.201
_exptl_absorpt_correction_T_max  0.27
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.6683
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.22
_refine_diff_density_min         -1.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.03
_refine_ls_goodness_of_fit_ref   1.71
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    310
_refine_ls_number_parameters     452
_refine_ls_number_reflns         12472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.0275
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                7417
_reflns_number_total             12472
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ps5063sup1.cif
_cod_data_source_block           RePNP2
_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/IUCr/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        4914.1(7)
_cod_original_formula_sum        'C21 H35 Cl1 N1 O2 P2 Re1'
_cod_database_code               2311277