Syntheses and solid state structures of hybrid d10 metal‒organic frameworks based on methylenediisophthalic acid (H4MDIP)
Duan, Xianying; Li, Yizhi; Su, Yang; Zang, Shuangquan; Zhu, Chengjian; Meng, Qingjin; CrystEngComm 9 (2007) 758–; doi:10.1039/b618613k

data_7202670
_publ_section_title
;
 Syntheses and solid state structures of hybrid d10 metal--organic
 frameworks based on methylenediisophthalic acid (H4MDIP)
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              758
_journal_paper_doi               10.1039/b618613k
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C21 H32 Cd2 N4 O12, 2(H2 O)'
_chemical_formula_sum            'C21 H36 Cd2 N4 O14'
_chemical_formula_weight         793.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 102.4630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.277(3)
_cell_length_b                   9.8838(18)
_cell_length_c                   15.724(3)
_cell_measurement_reflns_used    3560
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.075
_cell_measurement_theta_min      2.283
_cell_volume                     2773.5(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and 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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7205
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_T_max  0.7605
_exptl_absorpt_correction_T_min  0.6987
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    multi-scan
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0700P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                2138
_reflns_number_total             2713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618613k.txt
_cod_data_source_block           cd
_cod_original_cell_volume        2773.7(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7202670
_refine_diff_density             0.479