Heterodimetallic copper(ii) compounds containing ferrocenecarboxylato(‒1) and triamines as ligands
Costa, Ramon; López, Concepción; Molins, Elies; Espinosa, Enric; Pérez, José; Journal of the Chemical Society, Dalton Transactions  (2001) 2833–; doi:10.1039/b102030g

data_7702587
_publ_section_title
;
 Heterodimetallic copper(ii) compounds containing
 ferrocenecarboxylato(--1) and triamines as ligands
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2833
_journal_paper_doi               10.1039/b102030g
_journal_year                    2001
_chemical_formula_sum            'C20 H34 Cl Cu Fe N3 O7'
_chemical_formula_weight         583.34
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.63(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.271(2)
_cell_length_b                   15.3690(10)
_cell_length_c                   15.852(7)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.49
_cell_measurement_theta_min      12.69
_cell_volume                     2569.9(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.1344
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9680
_diffrn_reflns_theta_full        30.88
_diffrn_reflns_theta_max         30.88
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.539
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         8089
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.2028
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          1.736
_refine_ls_shift/su_mean         0.055
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0898P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                3433
_reflns_number_total             8089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102030g.txt
_cod_data_source_block           pmdien13compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2569.9(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7702587