Combining Cyanometalates and Coordination Clusters: An Alternative Synthetic Route toward Original Molecular Materials
Mondal, Abhishake; Dassié Pierre-Igor; Chamoreau, Lise-Marie; Journaux, Yves; Julve, Miguel; Lisnard, Laurent; Lescouëzec, Rodrigue; Crystal Growth & Design 13 (2013) 4190–; doi:10.1021/cg401117u

data_4508327
_publ_section_title
;
 Combining Cyanometalates and Coordination Clusters: An Alternative
 Synthetic Route toward Original Molecular Materials
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4190
_journal_paper_doi               10.1021/cg401117u
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C46 H46 B2 Cu6 Fe2 N30 O6, C2 H6 O, H2 O'
_chemical_formula_sum            'C48 H54 B2 Cu6 Fe2 N30 O8'
_chemical_formula_weight         1693.77
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
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_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   mixed
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_cell_angle_alpha                109.523(3)
_cell_angle_beta                 108.236(3)
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_cell_formula_units_Z            1
_cell_length_a                   11.0142(3)
_cell_length_b                   13.8001(5)
_cell_length_c                   13.9728(4)
_cell_measurement_reflns_used    10315
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.4342
_cell_measurement_theta_min      1.7105
_cell_volume                     1868.49(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'DIAMOND. Crystal Impact GbR, Bonn, Germany'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6683
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37307
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        23.639
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.498
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.785
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       platelet
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.917
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         9518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0820P)^2^+2.8097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7858
_reflns_number_total             9518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg401117u_si_002.cif
_cod_data_source_block           am13-s2
_cod_original_cell_volume        1868.48(11)
_cod_database_code               4508327
_shelxl_version_number           2013-4
_shelx_res_checksum              6887