Mixed-metal‒organic frameworks (M′MOFs) from 1D to 3D based on the “organic” connectivity and the inorganic connectivity: syntheses, structures and magnetic properties
Zhang, Sheng; Liu, Xiangyu; Yang, Qi; Wei, Qing; Xie, Gang; Chen, Sanping; CrystEngComm 17 (2015) 3312–; doi:10.1039/C5CE00126A

data_7219875
_publ_section_title
;
 Mixed-metal--organic frameworks (M&#x2032;MOFs) from 1D to 3D based on
 the &#x201C;organic&#x201D; connectivity and the inorganic connectivity:
 syntheses, structures and magnetic properties
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3312
_journal_paper_doi               10.1039/C5CE00126A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C12 H20 Ca2 Cu N6 O22'
_chemical_formula_weight         744.04
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2015-03-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                94.5500(10)
_cell_angle_beta                 105.3350(10)
_cell_angle_gamma                95.4270(10)
_cell_formula_units_Z            1
_cell_length_a                   7.7073(7)
_cell_length_b                   8.5422(8)
_cell_length_c                   10.0834(9)
_cell_measurement_reflns_used    3524
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.96
_cell_volume                     633.58(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3485
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             379
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                2183
_reflns_number_total             2443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00126a2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7219869--7219878.cif.'
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7219875