Gleaned snapshots on the road to coordination polymers: heterometallic architectures based on Cu(I) metallaclips and 2,2'-bis-dipyrrin metalloligands.
Moutier, F.; Khalil, A. M.; Baudron, S. A.; Lescop, C.; Chemical communications (Cambridge, England) 56 (2020) 10501–10504; doi:10.1039/d0cc04862c

data_7126992
_publ_section_title
;
 Gleaned snapshots on the road to coordination polymers: heterometallic
 architectures based on Cu(I) metallaclips and 2,2'-bis-dipyrrin
 metalloligands.
;
_journal_issue                   72
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10501
_journal_page_last               10504
_journal_paper_doi               10.1039/d0cc04862c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C32 H18 N6 Pd'
_chemical_formula_weight         592.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-07-01 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                117.238(2)
_cell_angle_beta                 103.019(2)
_cell_angle_gamma                98.413(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9898(5)
_cell_length_b                   12.0743(6)
_cell_length_c                   12.2286(5)
_cell_measurement_reflns_used    8605
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.18
_cell_volume                     1223.64(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23084
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.311
_diffrn_reflns_theta_min         1.965
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+0.8232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6081
_reflns_number_total             6695
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04862c2.cif
_cod_data_source_block           complexBdpPd
_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 7126989--7126992.cif.
;
_cod_original_cell_volume        1223.63(10)
_cod_database_code               7126992
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.954
_shelx_res_checksum              15359
_shelx_hkl_checksum              29544