Hydrothermal Crystallization of Three Calcium-Based Hybrid Solids with 2,6-Naphthalene- or 4,4′-Biphenyl-Dicarboxylates
Volkringer, Christophe; Marrot, Jérôme; Férey, Gérard; Loiseau, Thierry; Crystal Growth & Design 8 (2008) 685–; doi:10.1021/cg700685g

data_4503165
_publ_section_title
;
 Hydrothermal Crystallization of Three Calcium-Based Hybrid Solids with
 2,6-Naphthalene- or 4,4&#x2032;-Biphenyl-Dicarboxylates
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              685
_journal_paper_doi               10.1021/cg700685g
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C12 H8 Ca2 O6'
_chemical_formula_weight         328.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.954(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.627(2)
_cell_length_b                   7.8053(13)
_cell_length_c                   5.8555(10)
_cell_measurement_temperature    293(2)
_cell_volume                     573.99(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4287
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.017
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             336
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0750P)^2^+0.1954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                1381
_reflns_number_total             1647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg700685g-file002.cif
_cod_data_source_block           wx13
_cod_original_cell_volume        573.97(17)
_cod_database_code               4503165