New heterometallic coordination polymers constructed from 3d–3d′ binuclear nodes
Branzea, Diana G.; Madalan, Augustin M.; Ciattini, Samuele; Avarvari, Narcis; Caneschi, Andrea; Andruh, Marius; New Journal of Chemistry 34 (2010) 2479–; doi:10.1039/c0nj00238k

data_7053584
_publ_section_title
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 New heterometallic coordination polymers constructed from 3d--3d&#x2032;
 binuclear nodes
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2479
_journal_paper_doi               10.1039/c0nj00238k
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C33 H32 Cu Mn N2 O11'
_chemical_formula_weight         751.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.999(4)
_cell_angle_beta                 73.386(5)
_cell_angle_gamma                89.498(5)
_cell_formula_units_Z            2
_cell_length_a                   9.7256(6)
_cell_length_b                   10.3820(6)
_cell_length_c                   16.7920(10)
_cell_measurement_reflns_used    47107
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.63
_cell_measurement_theta_min      2.64
_cell_volume                     1557.26(17)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega 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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33171
_diffrn_reflns_theta_full        33.58
_diffrn_reflns_theta_max         33.58
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.6796
_exptl_absorpt_correction_T_min  0.6243
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.613
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         11995
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0462P)^2^+0.6279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                9196
_reflns_number_total             11995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00238k.txt
_cod_data_source_block           dd17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1557.26(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053584