π-Excess aromatic σ²-P ligands: synthesis and structure of an unprecedented μ²-P-1,3-benzazaphosphole bridged tetranuclear copper(I) acetate complex.
Ghalib, Mohammed; Könczöl, László; Nyulászi, László; Palm, Gottfried J.; Schulzke, Carola; Heinicke, Joachim W.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 1769–1774; doi:10.1039/c4dt03072a

data_7033143
_publ_section_title
;
 \p-Excess aromatic \s&#x00B2;-P ligands: synthesis and structure of an
 unprecedented \m&#x00B2;-P-1,3-benzazaphosphole bridged tetranuclear
 copper(I) acetate complex.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1769
_journal_page_last               1774
_journal_paper_doi               10.1039/c4dt03072a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C34 H48 Cl4 Cu4 N2 O8 P2'
_chemical_formula_weight         1070.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                76.30(3)
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_cell_length_a                   10.255(2)
_cell_length_b                   11.959(2)
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_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      58.8
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_cell_volume                     2177.0(9)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.943
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0437
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_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21524
_diffrn_reflns_point_group_measured_fraction_full 0.941
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.224
_diffrn_reflns_theta_min         3.552
_exptl_absorpt_coefficient_mu    2.294
_exptl_absorpt_correction_T_max  0.8472
_exptl_absorpt_correction_T_min  0.4050
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
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_refine_ls_restrained_S_all      0.798
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0333
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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^)+(0.1072P)^2^+0.2403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8936
_reflns_number_total             11152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03072a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7033143.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_cell_volume        2177.1(9)
_cod_database_code               7033143
_shelx_estimated_absorpt_t_min   0.393
_shelx_estimated_absorpt_t_max   0.803
_shelxl_version_number           2013-3